4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid

C17H13ClO5 — CID 91935361

IUPAC4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO5/c18-13-6-4-11(5-7-13)10-23-14-3-1-2-12(8-14)15(19)9-16(20)17(21)22/h1-8H,9-10H2,(H,21,22)
InChIKeyKDAOPAWDLZGMGF-UHFFFAOYSA-N
MW332.74 g/mol
LogP3.15
Rot. Bonds7

About 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid

4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid (PubChem CID 91935361) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
PubChem CID91935361
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClO5/c18-13-6-4-11(5-7-13)10-23-14-3-1-2-12(8-14)15(19)9-16(20)17(21)22/h1-8H,9-10H2,(H,21,22)
InChIKeyKDAOPAWDLZGMGF-UHFFFAOYSA-N
XLogP3.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.15
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-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 510635
2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
CID 510734
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
3-[(4-chlorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176390
(3S)-1-[3-[(4-chlorophenyl)methoxy]benzoyl]piperidine-3-carboxylic acid
CID 119173769
2-benzamido-3-[3-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4772674
3-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 24702087
4-[(4-chlorophenyl)methoxy]-N-[3-(2-hydroxyacetyl)phenyl]benzamide
CID 23354553
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
2-amino-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 71464250
2-(methylamino)-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 70190872
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid (CID 91935361) is 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is KDAOPAWDLZGMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO5/c18-13-6-4-11(5-7-13)10-23-14-3-1-2-12(8-14)15(19)9-16(20)17(21)22/h1-8H,9-10H2,(H,21,22).
What are the key properties of 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 332.74 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91935361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).