4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid

C29H24O4 — CID 158031845

IUPAC4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
SMILESCC(C)(c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H24O4/c1-29(2,25-15-11-21(12-16-25)19-3-7-23(8-4-19)27(30)31)26-17-13-22(14-18-26)20-5-9-24(10-6-20)28(32)33/h3-18H,1-2H3,(H,30,31)(H,32,33)
InChIKeyXEPUJDBTMQMKRL-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.74
Rot. Bonds6

About 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid

4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid (PubChem CID 158031845) has the molecular formula C29H24O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
PubChem CID158031845
Molecular FormulaC29H24O4
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
SMILESCC(C)(c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H24O4/c1-29(2,25-15-11-21(12-16-25)19-3-7-23(8-4-19)27(30)31)26-17-13-22(14-18-26)20-5-9-24(10-6-20)28(32)33/h3-18H,1-2H3,(H,30,31)(H,32,33)
InChIKeyXEPUJDBTMQMKRL-UHFFFAOYSA-N
XLogP6.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid (CID 158031845) is 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid is CC(C)(c1ccc(-c2ccc(C(=O)O)cc2)cc1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid?
The InChIKey is XEPUJDBTMQMKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O4/c1-29(2,25-15-11-21(12-16-25)19-3-7-23(8-4-19)27(30)31)26-17-13-22(14-18-26)20-5-9-24(10-6-20)28(32)33/h3-18H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid?
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid has a molecular weight of 436.51 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 158031845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).