(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

C100H83N5O25S3 — CID 157321758

About (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

(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 (PubChem CID 157321758) has the molecular formula C100H83N5O25S3 and a molecular weight of 1850.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157321758
• Molecular Formula: C100H83N5O25S3
• Molecular Weight: 1850.97 g/mol
• Exact Mass: 1849.45
• IUPAC Name: (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
• SMILES: Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2)s1.O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(O)cc1.O=C(O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(CC(=O)c2ccccc2O)cc1.O=C(O)/C=C/c1cccnc1.O=C(O)/C=C/c1cccs1.O=C(O)/C=C/c1ccncc1.O=C(O)/C=C/c1ccsc1
• InChI: InChI=1S/C24H19NO4S.C17H14O4.C16H13NO4.C13H11NO5.2C8H7NO2.2C7H6O2S/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;18-15-4-2-1-3-14(15)16(19)11-13-7-5-12(6-8-13)9-10-17(20)21;18-13-5-3-12(4-6-13)17-16(19)8-2-11-1-7-14-15(9-11)21-10-20-14;15-11(6-8-13(18)19)14-10-4-1-9(2-5-10)3-7-12(16)17;10-8(11)2-1-7-3-5-9-6-4-7;10-8(11)4-3-7-2-1-5-9-6-7;8-7(9)2-1-6-3-4-10-5-6;8-7(9)4-3-6-2-1-5-10-6/h2-14H,15H2,1H3,(H,25,27);1-10,18H,11H2,(H,20,21);1-9,18H,10H2,(H,17,19);1-8H,(H,14,15)(H,16,17)(H,18,19);2*1-6H,(H,10,11);2*1-5H,(H,8,9)/b10-9+,12-7+;10-9+;8-2+;7-3+,8-6+;2-1+;4-3+;2-1+;4-3+
• InChIKey: BEGBIZSSQCSCIA-KJWQBLKNSA-N
• XLogP: 18.44
• TPSA: 485.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1850.97
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)c2)s1.O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(O)cc1.O=C(O)/C=C/C(=O)Nc1ccc(/C=C/C(=O)O)cc1.O=C(O)/C=C/c1ccc(CC(=O)c2ccccc2O)cc1.O=C(O)/C=C/c1cccnc1.O=C(O)/C=C/c1cccs1.O=C(O)/C=C/c1ccncc1.O=C(O)/C=C/c1ccsc1.

What is the InChIKey of (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?

The InChIKey is BEGBIZSSQCSCIA-KJWQBLKNSA-N. The full InChI is InChI=1S/C24H19NO4S.C17H14O4.C16H13NO4.C13H11NO5.2C8H7NO2.2C7H6O2S/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;18-15-4-2-1-3-14(15)16(19)11-13-7-5-12(6-8-13)9-10-17(20)21;18-13-5-3-12(4-6-13)17-16(19)8-2-11-1-7-14-15(9-11)21-10-20-14;15-11(6-8-13(18)19)14-10-4-1-9(2-5-10)3-7-12(16)17;10-8(11)2-1-7-3-5-9-6-4-7;10-8(11)4-3-7-2-1-5-9-6-7;8-7(9)2-1-6-3-4-10-5-6;8-7(9)4-3-6-2-1-5-10-6/h2-14H,15H2,1H3,(H,25,27);1-10,18H,11H2,(H,20,21);1-9,18H,10H2,(H,17,19);1-8H,(H,14,15)(H,16,17)(H,18,19);2*1-6H,(H,10,11);2*1-5H,(H,8,9)/b10-9+,12-7+;10-9+;8-2+;7-3+,8-6+;2-1+;4-3+;2-1+;4-3+.

What are the key properties of (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?

(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 has a molecular weight of 1850.97 g/mol, XLogP of 18.44, 27 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 157321758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).