2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid

C23H20O4 — CID 11078900

IUPAC2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
SMILESCOc1ccc(C(CC(=O)c2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H20O4/c1-27-18-13-11-16(12-14-18)21(15-22(24)17-7-3-2-4-8-17)19-9-5-6-10-20(19)23(25)26/h2-14,21H,15H2,1H3,(H,25,26)
InChIKeyQOHODPPONDOMNW-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.80
Rot. Bonds7

About 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid

2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid (PubChem CID 11078900) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
PubChem CID11078900
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
SMILESCOc1ccc(C(CC(=O)c2ccccc2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H20O4/c1-27-18-13-11-16(12-14-18)21(15-22(24)17-7-3-2-4-8-17)19-9-5-6-10-20(19)23(25)26/h2-14,21H,15H2,1H3,(H,25,26)
InChIKeyQOHODPPONDOMNW-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 139262381
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
2-(2-carboxy-1-phenylethyl)benzoic acid
CID 67733190
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid (CID 11078900) is 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid is COc1ccc(C(CC(=O)c2ccccc2)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid?
The InChIKey is QOHODPPONDOMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O4/c1-27-18-13-11-16(12-14-18)21(15-22(24)17-7-3-2-4-8-17)19-9-5-6-10-20(19)23(25)26/h2-14,21H,15H2,1H3,(H,25,26).
What are the key properties of 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid?
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid has a molecular weight of 360.41 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid is sourced from PubChem (CID 11078900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).