ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate

C21H22ClNO4 — CID 55876804

IUPACethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H22ClNO4/c1-3-27-21(25)14-19(16-5-4-6-18(13-16)26-2)23-20(24)12-9-15-7-10-17(22)11-8-15/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b12-9+
InChIKeyWGDOPVKRBITGAM-FMIVXFBMSA-N
MW387.86 g/mol
LogP4.17
Rot. Bonds8

About ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55876804) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55876804
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H22ClNO4/c1-3-27-21(25)14-19(16-5-4-6-18(13-16)26-2)23-20(24)12-9-15-7-10-17(22)11-8-15/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b12-9+
InChIKeyWGDOPVKRBITGAM-FMIVXFBMSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
CID 55877831
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878086
methyl 3-(4-chlorophenyl)-3-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 16606215
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879999
ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 844531

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate (CID 55876804) is ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is WGDOPVKRBITGAM-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-3-27-21(25)14-19(16-5-4-6-18(13-16)26-2)23-20(24)12-9-15-7-10-17(22)11-8-15/h4-13,19H,3,14H2,1-2H3,(H,23,24)/b12-9+.
What are the key properties of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 387.86 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55876804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).