3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

C19H16N4O4 — CID 108818291

IUPAC3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N4O4/c1-12(24)22-15-5-7-16(8-6-15)23-18(25)14(10-20)11-21-17-4-2-3-13(9-17)19(26)27/h2-9,11,21H,1H3,(H,22,24)(H,23,25)(H,26,27)/b14-11-
InChIKeyYKVHMHKRIVMSHE-KAMYIIQDSA-N
MW364.36 g/mol
LogP2.80
Rot. Bonds6

About 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid

3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 108818291) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID108818291
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
SMILESCC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H16N4O4/c1-12(24)22-15-5-7-16(8-6-15)23-18(25)14(10-20)11-21-17-4-2-3-13(9-17)19(26)27/h2-9,11,21H,1H3,(H,22,24)(H,23,25)(H,26,27)/b14-11-
InChIKeyYKVHMHKRIVMSHE-KAMYIIQDSA-N
XLogP2.80
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849625
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
3-[[(Z)-3-[4-(carboxymethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816209
3-[[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108824998

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid (CID 108818291) is 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is CC(=O)Nc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is YKVHMHKRIVMSHE-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-12(24)22-15-5-7-16(8-6-15)23-18(25)14(10-20)11-21-17-4-2-3-13(9-17)19(26)27/h2-9,11,21H,1H3,(H,22,24)(H,23,25)(H,26,27)/b14-11-.
What are the key properties of 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid?
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 108818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).