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

C15H12ClNO4 — CID 18363447

IUPAC4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C15H12ClNO4/c16-12-3-1-2-10(6-12)8-17-5-4-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyOLVBXAJXXHOQCD-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.42
Rot. Bonds6

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

4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 18363447) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID18363447
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C15H12ClNO4/c16-12-3-1-2-10(6-12)8-17-5-4-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyOLVBXAJXXHOQCD-UHFFFAOYSA-N
XLogP2.42
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.42
H-Bond Donors ≤ 51
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-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363418
4-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363416
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanamine
CID 79103464
1-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(3-chlorophenyl)ethanone
CID 66973355
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]acetamide
CID 159939674
5-chloro-1-[(3-chlorophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 2764356
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]pyridine-4-carboxamide
CID 130384069

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 18363447) is 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is OLVBXAJXXHOQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-12-3-1-2-10(6-12)8-17-5-4-11(9-17)13(18)7-14(19)15(20)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 305.72 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 18363447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).