ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate

C23H26ClNO6 — CID 55877831

IUPACethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1)c1cccc(OC)c1
InChIInChI=1S/C23H26ClNO6/c1-5-31-22(27)14-19(16-7-6-8-17(13-16)28-2)25-21(26)10-9-15-11-18(24)23(30-4)20(12-15)29-3/h6-13,19H,5,14H2,1-4H3,(H,25,26)
InChIKeyIZXZLXYKIFWWLF-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.19
Rot. Bonds10

About ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55877831) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
PubChem CID55877831
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Nameethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1)c1cccc(OC)c1
InChIInChI=1S/C23H26ClNO6/c1-5-31-22(27)14-19(16-7-6-8-17(13-16)28-2)25-21(26)10-9-15-11-18(24)23(30-4)20(12-15)29-3/h6-13,19H,5,14H2,1-4H3,(H,25,26)
InChIKeyIZXZLXYKIFWWLF-UHFFFAOYSA-N
XLogP4.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
methyl 3-[[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534284
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9477731
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
(E)-N-[1-(4-methylphenyl)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55338673
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[1-(5-phenyl-1H-imidazol-2-yl)propyl]prop-2-enamide
CID 47074568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate (CID 55877831) is ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)C=Cc1cc(Cl)c(OC)c(OC)c1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is IZXZLXYKIFWWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-5-31-22(27)14-19(16-7-6-8-17(13-16)28-2)25-21(26)10-9-15-11-18(24)23(30-4)20(12-15)29-3/h6-13,19H,5,14H2,1-4H3,(H,25,26).
What are the key properties of ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 447.92 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55877831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).