2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid

C23H18O5 — CID 510734

IUPAC2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C23H18O5/c24-21(14-22(25)23(26)27)17-10-6-11-19(13-17)28-15-18-9-4-5-12-20(18)16-7-2-1-3-8-16/h1-13H,14-15H2,(H,26,27)
InChIKeyPSBGTFAYORQOQJ-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.16
Rot. Bonds8

About 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid

2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid (PubChem CID 510734) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
PubChem CID510734
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2-c2ccccc2)c1
InChIInChI=1S/C23H18O5/c24-21(14-22(25)23(26)27)17-10-6-11-19(13-17)28-15-18-9-4-5-12-20(18)16-7-2-1-3-8-16/h1-13H,14-15H2,(H,26,27)
InChIKeyPSBGTFAYORQOQJ-UHFFFAOYSA-N
XLogP4.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.16
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
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
CID 6479000
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663
2-(methylamino)-1-(3-phenylmethoxyphenyl)ethanone;hydrochloride
CID 70190872
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
2,4-dioxo-4-(2-phenylphenyl)butanoic acid
CID 23623031
[3-[[8-[(3-benzoylphenoxy)methyl]naphthalen-1-yl]methoxy]phenyl]-phenylmethanone
CID 102370762
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489
2-carboxy-4-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]phenolate
CID 172637981
4-(4-methyl-3-phenoxyphenyl)-2,4-dioxobutanoic acid
CID 22613191
2-[(3-acetylphenoxy)methyl]benzoic acid
CID 43473132

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid?
The IUPAC name of 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid (CID 510734) is 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid?
The canonical SMILES for 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid is O=C(O)C(=O)CC(=O)c1cccc(OCc2ccccc2-c2ccccc2)c1.
What is the InChIKey of 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid?
The InChIKey is PSBGTFAYORQOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c24-21(14-22(25)23(26)27)17-10-6-11-19(13-17)28-15-18-9-4-5-12-20(18)16-7-2-1-3-8-16/h1-13H,14-15H2,(H,26,27).
What are the key properties of 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid?
2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid has a molecular weight of 374.39 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 510734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).