4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid

C16H15NO5 — CID 69138438

IUPAC4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(Cc2cc(C(O)=CC(=O)C(=O)O)c[nH]2)cc1
InChIInChI=1S/C16H15NO5/c1-22-13-4-2-10(3-5-13)6-12-7-11(9-17-12)14(18)8-15(19)16(20)21/h2-5,7-9,17-18H,6H2,1H3,(H,20,21)
InChIKeyHVIHRQBKGMEZNW-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.17
Rot. Bonds6

About 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid

4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid (PubChem CID 69138438) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
PubChem CID69138438
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
SMILESCOc1ccc(Cc2cc(C(O)=CC(=O)C(=O)O)c[nH]2)cc1
InChIInChI=1S/C16H15NO5/c1-22-13-4-2-10(3-5-13)6-12-7-11(9-17-12)14(18)8-15(19)16(20)21/h2-5,7-9,17-18H,6H2,1H3,(H,20,21)
InChIKeyHVIHRQBKGMEZNW-UHFFFAOYSA-N
XLogP2.17
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91110086
(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70696543
(E)-4-hydroxy-4-[3-[(4-methoxybenzoyl)amino]phenyl]-2-oxobut-3-enoic acid
CID 71716578
4-[2-[(4-fluorophenyl)methyl]-1H-indol-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 173231901
(E)-4-hydroxy-4-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]-2-oxobut-3-enoic acid
CID 71717789
5-[(4-methoxyphenyl)methyl]-N-phenyl-1H-pyrazole-3-carboxamide
CID 154693152
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
N,5-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 155753629

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid?
The IUPAC name of 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid (CID 69138438) is 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid?
The canonical SMILES for 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid is COc1ccc(Cc2cc(C(O)=CC(=O)C(=O)O)c[nH]2)cc1.
What is the InChIKey of 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid?
The InChIKey is HVIHRQBKGMEZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-13-4-2-10(3-5-13)6-12-7-11(9-17-12)14(18)8-15(19)16(20)21/h2-5,7-9,17-18H,6H2,1H3,(H,20,21).
What are the key properties of 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid?
4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid has a molecular weight of 301.30 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid is sourced from PubChem (CID 69138438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).