4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid

C25H24O4 — CID 139838992

IUPAC4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C25H24O4/c1-4-25(2,3)21-15-19(16-10-12-18(13-11-16)24(28)29)14-20(23(21)27)22(26)17-8-6-5-7-9-17/h5-15,27H,4H2,1-3H3,(H,28,29)
InChIKeyHXWPPHSQAOAFSQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP5.68
Rot. Bonds6

About 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid

4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid (PubChem CID 139838992) has the molecular formula C25H24O4 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid
PubChem CID139838992
Molecular FormulaC25H24O4
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid
SMILESCCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)c2ccccc2)c1O
InChIInChI=1S/C25H24O4/c1-4-25(2,3)21-15-19(16-10-12-18(13-11-16)24(28)29)14-20(23(21)27)22(26)17-8-6-5-7-9-17/h5-15,27H,4H2,1-3H3,(H,28,29)
InChIKeyHXWPPHSQAOAFSQ-UHFFFAOYSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-benzoyl-4-hydroxy-5-methylphenyl)benzoic acid
CID 139839153
[2-[2-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]phenyl]-phenylmethanone
CID 22321239
4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
CID 139838851
ethane;4-phenylbenzoic acid;propane
CID 156791718
[5-benzoyl-2,4-dihydroxy-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-phenylmethanone
CID 22461767
4-benzoyl-3-butoxybenzoic acid
CID 21440121
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
phenyl-(4-phenylphenyl)methanone
CID 155775877
[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-phenylmethanone
CID 15262738
2-[4-hydroxy-3-(2,4,4-trimethylpentan-2-yl)benzoyl]benzoic acid
CID 139838896
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783

Frequently Asked Questions

What is the IUPAC name of 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid?
The IUPAC name of 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid (CID 139838992) is 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid is CCC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(=O)c2ccccc2)c1O.
What is the InChIKey of 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid?
The InChIKey is HXWPPHSQAOAFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4/c1-4-25(2,3)21-15-19(16-10-12-18(13-11-16)24(28)29)14-20(23(21)27)22(26)17-8-6-5-7-9-17/h5-15,27H,4H2,1-3H3,(H,28,29).
What are the key properties of 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid?
4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid has a molecular weight of 388.46 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-benzoyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 139838992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).