4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid

C16H15NO5 — CID 91110086

IUPAC4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic 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/h2-5,7,9,17H,6,8H2,1H3,(H,20,21)
InChIKeyXOIBPWCCERXBIN-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.84
Rot. Bonds7

About 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid

4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 91110086) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID91110086
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic 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/h2-5,7,9,17H,6,8H2,1H3,(H,20,21)
InChIKeyXOIBPWCCERXBIN-UHFFFAOYSA-N
XLogP1.84
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
CID 69138438
4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 90748064
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
5-[(4-methoxyphenyl)methyl]-N-phenyl-1H-pyrazole-3-carboxamide
CID 154693152
N,5-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 155753629
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 121204988
5-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 68746310
N-benzyl-4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxamide
CID 3754901

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 91110086) is 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is COc1ccc(Cc2cc(C(=O)CC(=O)C(=O)O)c[nH]2)cc1.
What is the InChIKey of 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is XOIBPWCCERXBIN-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/h2-5,7,9,17H,6,8H2,1H3,(H,20,21).
What are the key properties of 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 301.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91110086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).