3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid

C32H22O6 — CID 141049278

IUPAC3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3cccc(-c4ccccc4)c3)c2Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C32H22O6/c33-31(34)24-12-5-14-26(19-24)37-29-17-7-16-28(30(29)38-27-15-6-13-25(20-27)32(35)36)23-11-4-10-22(18-23)21-8-2-1-3-9-21/h1-20H,(H,33,34)(H,35,36)
InChIKeyMJSSJLVJTLAIDP-UHFFFAOYSA-N
MW502.52 g/mol
LogP8.00
Rot. Bonds8

About 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid

3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid (PubChem CID 141049278) has the molecular formula C32H22O6 and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid
PubChem CID141049278
Molecular FormulaC32H22O6
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2cccc(-c3cccc(-c4ccccc4)c3)c2Oc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C32H22O6/c33-31(34)24-12-5-14-26(19-24)37-29-17-7-16-28(30(29)38-27-15-6-13-25(20-27)32(35)36)23-11-4-10-22(18-23)21-8-2-1-3-9-21/h1-20H,(H,33,34)(H,35,36)
InChIKeyMJSSJLVJTLAIDP-UHFFFAOYSA-N
XLogP8.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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3-[3-(3-carboxyphenyl)phenyl]benzoic acid
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2-amino-4-[2-(3-amino-4-hydroxyphenoxy)-3-phenylphenoxy]phenol
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3-naphthalen-2-yloxybenzoic acid
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3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-[(2-chloro-3-pyridinyl)oxy]benzoic acid
CID 71564649
3-(2-hydroxyphenyl)benzoic acid;hydrochloride
CID 174448662
2-phenoxy-1-[2-phenoxy-3-(2-phenylphenyl)phenoxy]-3-(2-phenylphenyl)benzene
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3-[2-chloro-3-(trifluoromethyl)phenoxy]benzoic acid
CID 71326930

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid?
The IUPAC name of 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid (CID 141049278) is 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid?
The canonical SMILES for 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid is O=C(O)c1cccc(Oc2cccc(-c3cccc(-c4ccccc4)c3)c2Oc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid?
The InChIKey is MJSSJLVJTLAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O6/c33-31(34)24-12-5-14-26(19-24)37-29-17-7-16-28(30(29)38-27-15-6-13-25(20-27)32(35)36)23-11-4-10-22(18-23)21-8-2-1-3-9-21/h1-20H,(H,33,34)(H,35,36).
What are the key properties of 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid?
3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid has a molecular weight of 502.52 g/mol, XLogP of 8.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxyphenoxy)-3-(3-phenylphenyl)phenoxy]benzoic acid is sourced from PubChem (CID 141049278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).