3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid

C23H20O5 — CID 58156785

IUPAC3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H20O5/c24-20(14-18-7-4-8-19(13-18)23(25)26)16-28-22-11-9-21(10-12-22)27-15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,25,26)
InChIKeyJWZVQGKNURCGEJ-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.15
Rot. Bonds9

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

3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid (PubChem CID 58156785) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
PubChem CID58156785
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C23H20O5/c24-20(14-18-7-4-8-19(13-18)23(25)26)16-28-22-11-9-21(10-12-22)27-15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,25,26)
InChIKeyJWZVQGKNURCGEJ-UHFFFAOYSA-N
XLogP4.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
CID 58156842
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
4-phenylmethoxybenzoic acid
CID 68896574
3-(3-aminooxy-2-oxopropyl)benzoic acid
CID 157077085
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
3-[3-[4-[(2,4-dinitrophenyl)methyl]phenoxy]-2-oxopropyl]benzoic acid
CID 58156902
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
1-(3-acetylphenoxy)-3-phenylpropan-2-one
CID 62030816
1-(4-fluorophenoxy)-3-phenylpropan-2-one
CID 43799903
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid?
The IUPAC name of 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid (CID 58156785) is 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid is O=C(COc1ccc(OCc2ccccc2)cc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid?
The InChIKey is JWZVQGKNURCGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c24-20(14-18-7-4-8-19(13-18)23(25)26)16-28-22-11-9-21(10-12-22)27-15-17-5-2-1-3-6-17/h1-13H,14-16H2,(H,25,26).
What are the key properties of 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid?
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid is sourced from PubChem (CID 58156785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).