3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid

C28H22O6 — CID 102138997

IUPAC3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)(c2ccccc2)C(O)(c2ccccc2)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H22O6/c29-25(30)19-9-7-15-23(17-19)27(33,21-11-3-1-4-12-21)28(34,22-13-5-2-6-14-22)24-16-8-10-20(18-24)26(31)32/h1-18,33-34H,(H,29,30)(H,31,32)
InChIKeyIDGAYJTXXSIMQV-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.26
Rot. Bonds7

About 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid

3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid (PubChem CID 102138997) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
PubChem CID102138997
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
SMILESO=C(O)c1cccc(C(O)(c2ccccc2)C(O)(c2ccccc2)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C28H22O6/c29-25(30)19-9-7-15-23(17-19)27(33,21-11-3-1-4-12-21)28(34,22-13-5-2-6-14-22)24-16-8-10-20(18-24)26(31)32/h1-18,33-34H,(H,29,30)(H,31,32)
InChIKeyIDGAYJTXXSIMQV-UHFFFAOYSA-N
XLogP4.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid?
The IUPAC name of 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid (CID 102138997) is 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid.
What is the SMILES notation for 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid?
The canonical SMILES for 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid is O=C(O)c1cccc(C(O)(c2ccccc2)C(O)(c2ccccc2)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid?
The InChIKey is IDGAYJTXXSIMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6/c29-25(30)19-9-7-15-23(17-19)27(33,21-11-3-1-4-12-21)28(34,22-13-5-2-6-14-22)24-16-8-10-20(18-24)26(31)32/h1-18,33-34H,(H,29,30)(H,31,32).
What are the key properties of 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid?
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid has a molecular weight of 454.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid is sourced from PubChem (CID 102138997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).