4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

C27H18O6 — CID 10694305

IUPAC4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySATWKVZGMWCXOJ-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.78
Rot. Bonds6

About 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid

4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 10694305) has the molecular formula C27H18O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID10694305
Molecular FormulaC27H18O6
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySATWKVZGMWCXOJ-UHFFFAOYSA-N
XLogP5.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid (CID 10694305) is 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is SATWKVZGMWCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid?
4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 10694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).