3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid

C17H17ClO3 — CID 102670114

IUPAC3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1cccc(OCc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C17H17ClO3/c1-11(2)12-4-3-5-15(8-12)21-10-14-7-6-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyVOTJXANSIUNUOG-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.74
Rot. Bonds5

About 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid

3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid (PubChem CID 102670114) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
PubChem CID102670114
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid
SMILESCC(C)c1cccc(OCc2ccc(C(=O)O)cc2Cl)c1
InChIInChI=1S/C17H17ClO3/c1-11(2)12-4-3-5-15(8-12)21-10-14-7-6-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyVOTJXANSIUNUOG-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
3-[(3-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63639324
3-chloro-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102670254
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
CID 82097997
4-fluoro-3-[(4-propan-2-ylphenoxy)methyl]benzoic acid
CID 63530478
3-chloro-4-[(3-ethylphenoxy)methyl]benzamide
CID 102670676
3-chloro-4-[(3-methoxyphenyl)methoxymethyl]benzoic acid
CID 102670098
(1S)-1-[3-[(2-chloro-4-nitrophenyl)methoxy]phenyl]ethanol
CID 78934285
3-chloro-4-[(4-nitrophenoxy)methyl]benzoic acid
CID 102670198
3-[[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]methoxy]benzoic acid
CID 10256324

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid (CID 102670114) is 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid is CC(C)c1cccc(OCc2ccc(C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid?
The InChIKey is VOTJXANSIUNUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11(2)12-4-3-5-15(8-12)21-10-14-7-6-13(17(19)20)9-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid?
3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid has a molecular weight of 304.77 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-propan-2-ylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 102670114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).