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

C18H15NO6 — CID 71716578

IUPAC(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C18H15NO6/c1-25-14-7-5-11(6-8-14)17(22)19-13-4-2-3-12(9-13)15(20)10-16(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24)/b15-10+
InChIKeyMEPRWCSOKJDBJE-XNTDXEJSSA-N
MW341.32 g/mol
LogP2.50
Rot. Bonds6

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

(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid (PubChem CID 71716578) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
PubChem CID71716578
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1
InChIInChI=1S/C18H15NO6/c1-25-14-7-5-11(6-8-14)17(22)19-13-4-2-3-12(9-13)15(20)10-16(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24)/b15-10+
InChIKeyMEPRWCSOKJDBJE-XNTDXEJSSA-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-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
4-hydroxy-4-[3-[(2-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 75074309
N-(3-acetylphenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651157
3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
4-acetyl-N-(3-methoxyphenyl)benzamide
CID 16640996
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid (CID 71716578) is (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid is COc1ccc(C(=O)Nc2cccc(/C(O)=C\C(=O)C(=O)O)c2)cc1.
What is the InChIKey of (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
The InChIKey is MEPRWCSOKJDBJE-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H15NO6/c1-25-14-7-5-11(6-8-14)17(22)19-13-4-2-3-12(9-13)15(20)10-16(21)18(23)24/h2-10,20H,1H3,(H,19,22)(H,23,24)/b15-10+.
What are the key properties of (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid?
(E)-4-hydroxy-4-[3-[(4-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 (E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 71716578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).