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

C40H26O8 — CID 90005579

IUPAC4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C40H26O8/c41-37(42)27-9-1-23(2-10-27)31-17-32(24-3-11-28(12-4-24)38(43)44)20-35(19-31)36-21-33(25-5-13-29(14-6-25)39(45)46)18-34(22-36)26-7-15-30(16-8-26)40(47)48/h1-22H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyOMMYHUPHWRFAPM-UHFFFAOYSA-N
MW634.64 g/mol
LogP8.81
Rot. Bonds9

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

4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 90005579) has the molecular formula C40H26O8 and a molecular weight of 634.64 g/mol. Its IUPAC name is 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID90005579
Molecular FormulaC40H26O8
Molecular Weight634.64 g/mol
Exact Mass634.16
IUPAC Name4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)c2)cc1
InChIInChI=1S/C40H26O8/c41-37(42)27-9-1-23(2-10-27)31-17-32(24-3-11-28(12-4-24)38(43)44)20-35(19-31)36-21-33(25-5-13-29(14-6-25)39(45)46)18-34(22-36)26-7-15-30(16-8-26)40(47)48/h1-22H,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyOMMYHUPHWRFAPM-UHFFFAOYSA-N
XLogP8.81
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 58.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid (CID 90005579) is 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3cc(-c4ccc(C(=O)O)cc4)cc(-c4ccc(C(=O)O)cc4)c3)c2)cc1.
What is the InChIKey of 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is OMMYHUPHWRFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O8/c41-37(42)27-9-1-23(2-10-27)31-17-32(24-3-11-28(12-4-24)38(43)44)20-35(19-31)36-21-33(25-5-13-29(14-6-25)39(45)46)18-34(22-36)26-7-15-30(16-8-26)40(47)48/h1-22H,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 634.64 g/mol, XLogP of 8.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(4-carboxyphenyl)phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 90005579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).