(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one

C107H97N5O18S3 — CID 158023122

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CC(=O)c2ccccc2O)cc1.CC(=O)/C=C/c1ccc(NC(=O)/C=C/C(=O)O)cc1.CC(=O)/C=C/c1cccnc1.CC(=O)/C=C/c1cccs1.CC(=O)/C=C/c1ccncc1.CC(=O)/C=C/c1ccsc1.Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2)s1.Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19NO4S.C18H16O3.C17H15NO3.C14H13NO4.2C9H9NO.2C8H8OS/c1-16-5-8-20(30-16)9-10-21(26)18-3-2-4-19(14-18)25-24(27)12-7-17-6-11-22-23(13-17)29-15-28-22;1-13(19)6-7-14-8-10-15(11-9-14)12-18(21)16-4-2-3-5-17(16)20;1-12-2-6-14(7-3-12)18-17(19)9-5-13-4-8-15-16(10-13)21-11-20-15;1-10(16)2-3-11-4-6-12(7-5-11)15-13(17)8-9-14(18)19;1-8(11)2-3-9-4-6-10-7-5-9;1-8(11)4-5-9-3-2-6-10-7-9;1-7(9)2-3-8-4-5-10-6-8;1-7(9)4-5-8-3-2-6-10-8/h2-14H,15H2,1H3,(H,25,27);2-11,20H,12H2,1H3;2-10H,11H2,1H3,(H,18,19);2-9H,1H3,(H,15,17)(H,18,19);2*2-7H,1H3;2*2-6H,1H3/b10-9+,12-7+;7-6+;9-5+;3-2+,9-8+;3-2+;5-4+;3-2+;5-4+
InChIKeyFGHFAMJNEPBKNY-VJPSDSFDSA-N
MW1837.17 g/mol
LogP22.06
Rot. Bonds27

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one (PubChem CID 158023122) has the molecular formula C107H97N5O18S3 and a molecular weight of 1837.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one
PubChem CID158023122
Molecular FormulaC107H97N5O18S3
Molecular Weight1837.17 g/mol
Exact Mass1835.60
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(CC(=O)c2ccccc2O)cc1.CC(=O)/C=C/c1ccc(NC(=O)/C=C/C(=O)O)cc1.CC(=O)/C=C/c1cccnc1.CC(=O)/C=C/c1cccs1.CC(=O)/C=C/c1ccncc1.CC(=O)/C=C/c1ccsc1.Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2)s1.Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H19NO4S.C18H16O3.C17H15NO3.C14H13NO4.2C9H9NO.2C8H8OS/c1-16-5-8-20(30-16)9-10-21(26)18-3-2-4-19(14-18)25-24(27)12-7-17-6-11-22-23(13-17)29-15-28-22;1-13(19)6-7-14-8-10-15(11-9-14)12-18(21)16-4-2-3-5-17(16)20;1-12-2-6-14(7-3-12)18-17(19)9-5-13-4-8-15-16(10-13)21-11-20-15;1-10(16)2-3-11-4-6-12(7-5-11)15-13(17)8-9-14(18)19;1-8(11)2-3-9-4-6-10-7-5-9;1-8(11)4-5-9-3-2-6-10-7-9;1-7(9)2-3-8-4-5-10-6-8;1-7(9)4-5-8-3-2-6-10-8/h2-14H,15H2,1H3,(H,25,27);2-11,20H,12H2,1H3;2-10H,11H2,1H3,(H,18,19);2-9H,1H3,(H,15,17)(H,18,19);2*2-7H,1H3;2*2-6H,1H3/b10-9+,12-7+;7-6+;9-5+;3-2+,9-8+;3-2+;5-4+;3-2+;5-4+
InChIKeyFGHFAMJNEPBKNY-VJPSDSFDSA-N
XLogP22.06
TPSA344.09 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001837.17
LogP ≤ 522.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[(E)-2-carboxyethenyl]anilino]-4-oxobut-2-enoic acid;(E)-3-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]prop-2-enoic acid;(E)-3-pyridin-3-ylprop-2-enoic acid;(E)-3-pyridin-4-ylprop-2-enoic acid;(E)-3-thiophen-2-ylprop-2-enoic acid;(E)-3-thiophen-3-ylprop-2-enoic acid
CID 157321758
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]thiophene-2-carboxylic acid;1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-pyridin-3-ylphenyl)cyclopropane-1-carboxamide;1-[1-(1,3-dihydro-2-benzofuran-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone;N-[3-[4-(methylsulfamoyl)phenyl]phenyl]-1-phenylcyclopentane-1-carboxamide;molecular hydrogen
CID 157883676
1,4-difluoro-2-methyl-5-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;pentakis(1-methyl-4-propan-2-ylbenzene);N-methyl-1-(4-propan-2-ylphenyl)methanimine;5-methyl-2-propan-2-ylpyridine;5-propan-2-yl-1,3-benzodioxole;tris(6-propan-2-yl-1-benzofuran);6-propan-2-yl-1-benzothiophene;5-propan-2-yl-2,3-dihydro-1-benzofuran;N-(4-propan-2-ylphenyl)acetamide
CID 158089327
cumene;1,2-dimethyl-4-propan-2-ylbenzene;methane;3-methylbutylbenzene;3-(3-methylbutyl)pyridine;4-(3-methylbutyl)pyridine;2-(3-methylbutyl)thiophene;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;hexakis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-1,3-benzodioxole;propan-2-ylcyclohexane;(2-propan-2-ylcyclopropyl)benzene;2-propan-2-yl-2,3-dihydro-1H-indene;N-(4-propan-2-ylphenyl)acetamide;1-(4-propan-2-ylphenyl)ethanone;1-propan-2-ylpiperidine
CID 160723818
6-(4-hydroxyphenyl)-N-(3-methylphenyl)-1H-indene-2-carboxamide;1-[5-(4-hydroxyphenyl)thiophen-2-yl]-2-(2-methoxyphenyl)ethanone;1-[5-(4-hydroxyphenyl)thiophen-2-yl]-2-(4-methoxyphenyl)ethanone;1-[5-(3-hydroxyphenyl)thiophen-2-yl]-2-(4-methylphenyl)ethanone;1-[5-(4-hydroxyphenyl)thiophen-2-yl]-2-(4-methylphenyl)ethanone;1-[5-(4-hydroxyphenyl)thiophen-2-yl]-2-naphthalen-2-ylethanone;1-[5-(3-hydroxyphenyl)thiophen-2-yl]-3-phenylpropan-1-one;1-[5-(4-hydroxyphenyl)thiophen-2-yl]-3-phenylpropan-1-one;2-(4-methylphenyl)-1-(5-pyridin-3-ylthiophen-2-yl)ethanone;1-[5-(4-propan-2-ylphenyl)thiophen-2-yl]pentan-1-one
CID 161725966

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one (CID 158023122) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one is CC(=O)/C=C/c1ccc(CC(=O)c2ccccc2O)cc1.CC(=O)/C=C/c1ccc(NC(=O)/C=C/C(=O)O)cc1.CC(=O)/C=C/c1cccnc1.CC(=O)/C=C/c1cccs1.CC(=O)/C=C/c1ccncc1.CC(=O)/C=C/c1ccsc1.Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2)s1.Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one?
The InChIKey is FGHFAMJNEPBKNY-VJPSDSFDSA-N. The full InChI is InChI=1S/C24H19NO4S.C18H16O3.C17H15NO3.C14H13NO4.2C9H9NO.2C8H8OS/c1-16-5-8-20(30-16)9-10-21(26)18-3-2-4-19(14-18)25-24(27)12-7-17-6-11-22-23(13-17)29-15-28-22;1-13(19)6-7-14-8-10-15(11-9-14)12-18(21)16-4-2-3-5-17(16)20;1-12-2-6-14(7-3-12)18-17(19)9-5-13-4-8-15-16(10-13)21-11-20-15;1-10(16)2-3-11-4-6-12(7-5-11)15-13(17)8-9-14(18)19;1-8(11)2-3-9-4-6-10-7-5-9;1-8(11)4-5-9-3-2-6-10-7-9;1-7(9)2-3-8-4-5-10-6-8;1-7(9)4-5-8-3-2-6-10-8/h2-14H,15H2,1H3,(H,25,27);2-11,20H,12H2,1H3;2-10H,11H2,1H3,(H,18,19);2-9H,1H3,(H,15,17)(H,18,19);2*2-7H,1H3;2*2-6H,1H3/b10-9+,12-7+;7-6+;9-5+;3-2+,9-8+;3-2+;5-4+;3-2+;5-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one has a molecular weight of 1837.17 g/mol, XLogP of 22.06, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]phenyl]prop-2-enamide;(E)-4-[4-[2-(2-hydroxyphenyl)-2-oxoethyl]phenyl]but-3-en-2-one;(E)-4-oxo-4-[4-[(E)-3-oxobut-1-enyl]anilino]but-2-enoic acid;(E)-4-pyridin-3-ylbut-3-en-2-one;(E)-4-pyridin-4-ylbut-3-en-2-one;(E)-4-thiophen-2-ylbut-3-en-2-one;(E)-4-thiophen-3-ylbut-3-en-2-one is sourced from PubChem (CID 158023122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).