3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid

C19H15N3O5 — CID 108816145

IUPAC3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15N3O5/c1-27-19(26)15-7-2-3-8-16(15)21-11-13(10-20)17(23)22-14-6-4-5-12(9-14)18(24)25/h2-9,11,21H,1H3,(H,22,23)(H,24,25)/b13-11-
InChIKeyOPKTWYFRSBUIHH-QBFSEMIESA-N
MW365.35 g/mol
LogP2.63
Rot. Bonds6

About 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid (PubChem CID 108816145) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
PubChem CID108816145
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C19H15N3O5/c1-27-19(26)15-7-2-3-8-16(15)21-11-13(10-20)17(23)22-14-6-4-5-12(9-14)18(24)25/h2-9,11,21H,1H3,(H,22,23)(H,24,25)/b13-11-
InChIKeyOPKTWYFRSBUIHH-QBFSEMIESA-N
XLogP2.63
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
3-[[(Z)-2-cyano-3-(2-ethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816306
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
3-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816304
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid (CID 108816145) is 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid?
The InChIKey is OPKTWYFRSBUIHH-QBFSEMIESA-N. The full InChI is InChI=1S/C19H15N3O5/c1-27-19(26)15-7-2-3-8-16(15)21-11-13(10-20)17(23)22-14-6-4-5-12(9-14)18(24)25/h2-9,11,21H,1H3,(H,22,23)(H,24,25)/b13-11-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid has a molecular weight of 365.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 108816145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).