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

C16H15NO5 — CID 90748064

IUPAC4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(Cc2[nH]ccc2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H15NO5/c1-22-11-4-2-10(3-5-11)8-13-12(6-7-17-13)14(18)9-15(19)16(20)21/h2-7,17H,8-9H2,1H3,(H,20,21)
InChIKeyRRASVLKJRVZVKF-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.84
Rot. Bonds7

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

4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 90748064) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID90748064
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(Cc2[nH]ccc2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C16H15NO5/c1-22-11-4-2-10(3-5-11)8-13-12(6-7-17-13)14(18)9-15(19)16(20)21/h2-7,17H,8-9H2,1H3,(H,20,21)
InChIKeyRRASVLKJRVZVKF-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

2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91110086
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
4-(5-benzyl-2-methoxy-3-methylphenyl)-2,4-dioxobutanoic acid;N-methylmethanamine
CID 22612992
3-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole
CID 142774486
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
2-(4-methoxyphenyl)-3-[[4-[[2-(4-methoxyphenyl)-1H-pyrrol-3-yl]methyl]phenyl]methyl]-1H-pyrrole
CID 122363305
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
4-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid
CID 150021388
4-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,4-dioxobutanoic acid
CID 20500975
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 90748064) is 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is COc1ccc(Cc2[nH]ccc2C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is RRASVLKJRVZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-11-4-2-10(3-5-11)8-13-12(6-7-17-13)14(18)9-15(19)16(20)21/h2-7,17H,8-9H2,1H3,(H,20,21).
What are the key properties of 4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[2-[(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-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90748064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).