2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid

C18H14ClN3O3 — CID 108824411

IUPAC2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESN#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-15-3-1-2-4-16(15)22-18(25)13(10-20)11-21-14-7-5-12(6-8-14)9-17(23)24/h1-8,11,21H,9H2,(H,22,25)(H,23,24)/b13-11-
InChIKeyIVINIWJDECRJGN-QBFSEMIESA-N
MW355.78 g/mol
LogP3.43
Rot. Bonds6

About 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid

2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid (PubChem CID 108824411) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
PubChem CID108824411
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid
SMILESN#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H14ClN3O3/c19-15-3-1-2-4-16(15)22-18(25)13(10-20)11-21-14-7-5-12(6-8-14)9-17(23)24/h1-8,11,21H,9H2,(H,22,25)(H,23,24)/b13-11-
InChIKeyIVINIWJDECRJGN-QBFSEMIESA-N
XLogP3.43
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(Z)-2-cyano-3-oxo-3-(2-propan-2-ylanilino)prop-1-enyl]amino]phenyl]acetic acid
CID 108824784
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
2-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108824482
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108824561
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid (CID 108824411) is 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid is N#C/C(=C/Nc1ccc(CC(=O)O)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
The InChIKey is IVINIWJDECRJGN-QBFSEMIESA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-15-3-1-2-4-16(15)22-18(25)13(10-20)11-21-14-7-5-12(6-8-14)9-17(23)24/h1-8,11,21H,9H2,(H,22,25)(H,23,24)/b13-11-.
What are the key properties of 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid?
2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid has a molecular weight of 355.78 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(Z)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108824411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).