4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid

C23H22O3 — CID 18973764

IUPAC4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H22O3/c24-23(25)21-15-13-18(14-16-21)9-6-11-20-10-4-5-12-22(20)26-17-19-7-2-1-3-8-19/h1-5,7-8,10,12-16H,6,9,11,17H2,(H,24,25)
InChIKeyFHQODQOFYNUYNU-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.14
Rot. Bonds8

About 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid

4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid (PubChem CID 18973764) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid
PubChem CID18973764
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C23H22O3/c24-23(25)21-15-13-18(14-16-21)9-6-11-20-10-4-5-12-22(20)26-17-19-7-2-1-3-8-19/h1-5,7-8,10,12-16H,6,9,11,17H2,(H,24,25)
InChIKeyFHQODQOFYNUYNU-UHFFFAOYSA-N
XLogP5.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Phenprocoumon
CID 54680692
3-Phenoxybenzoic acid
CID 19539
Phenyl Salicylate
CID 8361
p-tert-Butylphenyl salicylate
CID 66597
Flavone-8-Acetic Acid
CID 55748
Cp-195543
CID 9823886
Acetylsalicylsalicylic acid
CID 10745
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-Hydroxy-3-benzylcoumarin
CID 54686112
p-Hydroxyphenyl benzoate
CID 75549
Phenyl 1-hydroxy-2-naphthoate
CID 67236
2-(Phenoxymethyl)benzoic acid
CID 69761

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The IUPAC name of 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid (CID 18973764) is 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The canonical SMILES for 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid is O=C(O)c1ccc(CCCc2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid?
The InChIKey is FHQODQOFYNUYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c24-23(25)21-15-13-18(14-16-21)9-6-11-20-10-4-5-12-22(20)26-17-19-7-2-1-3-8-19/h1-5,7-8,10,12-16H,6,9,11,17H2,(H,24,25).
What are the key properties of 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid?
4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-phenylmethoxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 18973764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).