2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid

C17H14ClNO4 — CID 2878599

IUPAC2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyMZZFUYXERIPXAS-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.20
Rot. Bonds5

About 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid

2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid (PubChem CID 2878599) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
PubChem CID2878599
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22)
InChIKeyMZZFUYXERIPXAS-UHFFFAOYSA-N
XLogP3.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 2896836
(E)-2-[(2-iodobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid
CID 26772050
2-chloro-N-[(Z)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2280061
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
(E)-2-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)prop-2-enoic acid
CID 881673
methyl 3-[[(Z)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2270579
methyl 3-[[(E)-2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1367571
(E)-2-benzamido-3-[4-(2-chloro-5-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 22148439
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 889716
methyl (Z)-3-(4-methoxyphenyl)-2-(naphthalene-1-carbonylamino)prop-2-enoate
CID 2178690

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid (CID 2878599) is 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C=C(NC(=O)c2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is MZZFUYXERIPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-23-12-8-6-11(7-9-12)10-15(17(21)22)19-16(20)13-4-2-3-5-14(13)18/h2-10H,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid?
2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 331.76 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 2878599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).