4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid

C17H16O4 — CID 115493805

IUPAC4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
SMILESCC(=O)Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4/c1-12(18)10-13-4-8-16(9-5-13)21-11-14-2-6-15(7-3-14)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyRLYSSNFQDRWQHR-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.10
Rot. Bonds6

About 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid

4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid (PubChem CID 115493805) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
PubChem CID115493805
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
SMILESCC(=O)Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O4/c1-12(18)10-13-4-8-16(9-5-13)21-11-14-2-6-15(7-3-14)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyRLYSSNFQDRWQHR-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
6-[[4-(2-oxopropyl)phenoxy]methyl]pyridine-3-carboxylic acid
CID 115493828
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
4-phenylmethoxybenzoic acid
CID 68896574
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid (CID 115493805) is 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid is CC(=O)Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid?
The InChIKey is RLYSSNFQDRWQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-12(18)10-13-4-8-16(9-5-13)21-11-14-2-6-15(7-3-14)17(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid?
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 115493805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).