4-benzoyl-3-(4-carboxyphenoxy)benzoic acid

C21H14O6 — CID 70204414

IUPAC4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(C(=O)O)ccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14O6/c22-19(13-4-2-1-3-5-13)17-11-8-15(21(25)26)12-18(17)27-16-9-6-14(7-10-16)20(23)24/h1-12H,(H,23,24)(H,25,26)
InChIKeyMLNYNRHVBHPYPD-UHFFFAOYSA-N
MW362.34 g/mol
LogP4.11
Rot. Bonds6

About 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid

4-benzoyl-3-(4-carboxyphenoxy)benzoic acid (PubChem CID 70204414) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid.

Molecular Properties

Compound Name4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
PubChem CID70204414
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(C(=O)O)ccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H14O6/c22-19(13-4-2-1-3-5-13)17-11-8-15(21(25)26)12-18(17)27-16-9-6-14(7-10-16)20(23)24/h1-12H,(H,23,24)(H,25,26)
InChIKeyMLNYNRHVBHPYPD-UHFFFAOYSA-N
XLogP4.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-iodo-2-phenoxyphenyl)-phenylmethanone
CID 67055516
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(2-phenoxyphenyl)-phenylmethanone
CID 10802273
3,4-diphenoxybenzoic acid
CID 70590459
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
4-(2-benzoyl-6-hydroxyphenoxy)benzoic acid
CID 141069267
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
4-phenoxybenzoic acid;hydrochloride
CID 70385625

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid?
The IUPAC name of 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid (CID 70204414) is 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid.
What is the SMILES notation for 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid?
The canonical SMILES for 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid is O=C(O)c1ccc(Oc2cc(C(=O)O)ccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid?
The InChIKey is MLNYNRHVBHPYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c22-19(13-4-2-1-3-5-13)17-11-8-15(21(25)26)12-18(17)27-16-9-6-14(7-10-16)20(23)24/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid?
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid has a molecular weight of 362.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-(4-carboxyphenoxy)benzoic acid is sourced from PubChem (CID 70204414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).