4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid

C17H14O5 — CID 22613191

IUPAC4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid
SMILESCc1ccc(C(=O)CC(=O)C(=O)O)cc1Oc1ccccc1
InChIInChI=1S/C17H14O5/c1-11-7-8-12(14(18)10-15(19)17(20)21)9-16(11)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
InChIKeyDBBSDQHZFFCOCV-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.01
Rot. Bonds6

About 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid

4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid (PubChem CID 22613191) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid
PubChem CID22613191
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid
SMILESCc1ccc(C(=O)CC(=O)C(=O)O)cc1Oc1ccccc1
InChIInChI=1S/C17H14O5/c1-11-7-8-12(14(18)10-15(19)17(20)21)9-16(11)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21)
InChIKeyDBBSDQHZFFCOCV-UHFFFAOYSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.01
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

methyl 4-methyl-3-phenoxybenzoate
CID 15210812
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
CID 6479000
1-[3-(2-methylphenoxy)phenyl]propan-1-one
CID 114079071
3,4-diphenoxybenzoic acid
CID 70590459
4-(2-methylphenoxy)benzoate
CID 7010211
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 510635
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
CID 105405826
[6-(3-methyl-4-phenoxybenzoyl)naphthalen-2-yl]-(3-methyl-4-phenoxyphenyl)methanone
CID 23054764

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid?
The IUPAC name of 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid (CID 22613191) is 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid?
The canonical SMILES for 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid is Cc1ccc(C(=O)CC(=O)C(=O)O)cc1Oc1ccccc1.
What is the InChIKey of 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid?
The InChIKey is DBBSDQHZFFCOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-11-7-8-12(14(18)10-15(19)17(20)21)9-16(11)22-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,20,21).
What are the key properties of 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid?
4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid has a molecular weight of 298.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid is sourced from PubChem (CID 22613191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).