(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide

C19H17ClFNO3 — CID 75405145

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCN(CCc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H17ClFNO3/c1-22(9-8-13-2-5-15(21)6-3-13)18(23)7-4-14-10-16(20)19-17(11-14)24-12-25-19/h2-7,10-11H,8-9,12H2,1H3/b7-4+
InChIKeyKWDBNDANGUXITJ-QPJJXVBHSA-N
MW361.80 g/mol
LogP3.92
Rot. Bonds5

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 75405145) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
PubChem CID75405145
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCN(CCc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H17ClFNO3/c1-22(9-8-13-2-5-15(21)6-3-13)18(23)7-4-14-10-16(20)19-17(11-14)24-12-25-19/h2-7,10-11H,8-9,12H2,1H3/b7-4+
InChIKeyKWDBNDANGUXITJ-QPJJXVBHSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210517
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
(3-fluorophenyl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661203
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673995

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide (CID 75405145) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide is CN(CCc1ccc(F)cc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is KWDBNDANGUXITJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-22(9-8-13-2-5-15(21)6-3-13)18(23)7-4-14-10-16(20)19-17(11-14)24-12-25-19/h2-7,10-11H,8-9,12H2,1H3/b7-4+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 361.80 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 75405145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).