2-(3-phenoxybenzoyl)-2-phenylbutanoic acid

C23H20O4 — CID 57232361

IUPAC2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-2-23(22(25)26,18-11-5-3-6-12-18)21(24)17-10-9-15-20(16-17)27-19-13-7-4-8-14-19/h3-16H,2H2,1H3,(H,25,26)
InChIKeyIEEFKHWAEXXMTP-UHFFFAOYSA-N
MW360.41 g/mol
LogP5.09
Rot. Bonds7

About 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid

2-(3-phenoxybenzoyl)-2-phenylbutanoic acid (PubChem CID 57232361) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
PubChem CID57232361
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
SMILESCCC(C(=O)O)(C(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-2-23(22(25)26,18-11-5-3-6-12-18)21(24)17-10-9-15-20(16-17)27-19-13-7-4-8-14-19/h3-16H,2H2,1H3,(H,25,26)
InChIKeyIEEFKHWAEXXMTP-UHFFFAOYSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(3-methoxyphenyl)propanedioic acid
CID 165450739
2-carbonochloridoyl-2-phenylbutanoic acid
CID 82254336
copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)
CID 71565696
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
CID 12917672
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
3-(2-ethylsulfonylphenoxy)benzoic acid
CID 61395540
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
CID 70528205
3-naphthalen-2-yloxybenzoic acid
CID 10587676
5-oxo-5-(3-phenoxyphenyl)pentanoic acid
CID 11659220

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid?
The IUPAC name of 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid (CID 57232361) is 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid is CCC(C(=O)O)(C(=O)c1cccc(Oc2ccccc2)c1)c1ccccc1.
What is the InChIKey of 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid?
The InChIKey is IEEFKHWAEXXMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-2-23(22(25)26,18-11-5-3-6-12-18)21(24)17-10-9-15-20(16-17)27-19-13-7-4-8-14-19/h3-16H,2H2,1H3,(H,25,26).
What are the key properties of 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid?
2-(3-phenoxybenzoyl)-2-phenylbutanoic acid has a molecular weight of 360.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenoxybenzoyl)-2-phenylbutanoic acid is sourced from PubChem (CID 57232361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).