4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid

C18H15NO6 — CID 75074309

IUPAC4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccccc1C(=O)Nc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H15NO6/c1-25-16-8-3-2-7-13(16)17(22)19-12-6-4-5-11(9-12)14(20)10-15(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24)
InChIKeyPWQXWOLOJBUKNI-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.50
Rot. Bonds6

About 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid

4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid (PubChem CID 75074309) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
PubChem CID75074309
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccccc1C(=O)Nc1cccc(C(O)=CC(=O)C(=O)O)c1
InChIInChI=1S/C18H15NO6/c1-25-16-8-3-2-7-13(16)17(22)19-12-6-4-5-11(9-12)14(20)10-15(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24)
InChIKeyPWQXWOLOJBUKNI-UHFFFAOYSA-N
XLogP2.50
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 71716578
2-[[3-[(2-methoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 17341336
4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 157466142
2-methoxy-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 26168435
N-[3-(hydroxymethyl)phenyl]-2-methoxybenzamide
CID 51891435
(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
N-[6-(3-acetylanilino)-3-pyridinyl]-2-methoxybenzamide
CID 113020316
2-methoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 108933228
2-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 38397232
N-(3-benzamidophenyl)-2,4,5-trimethoxybenzamide
CID 55797225
N-[4-(3-acetamidoanilino)phenyl]-2-methoxybenzamide
CID 112988294
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The IUPAC name of 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid (CID 75074309) is 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The canonical SMILES for 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid is COc1ccccc1C(=O)Nc1cccc(C(O)=CC(=O)C(=O)O)c1.
What is the InChIKey of 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The InChIKey is PWQXWOLOJBUKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-25-16-8-3-2-7-13(16)17(22)19-12-6-4-5-11(9-12)14(20)10-15(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24).
What are the key properties of 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid has a molecular weight of 341.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 75074309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).