3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid

C12H15ClO3 — CID 174667439

IUPAC3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
SMILESCC(OCc1ccc(Cl)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-8(12(14)15)9(2)16-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeySYUVKFIHPCSNGB-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.97
Rot. Bonds5

About 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid

3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid (PubChem CID 174667439) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
PubChem CID174667439
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
SMILESCC(OCc1ccc(Cl)cc1)C(C)C(=O)O
InChIInChI=1S/C12H15ClO3/c1-8(12(14)15)9(2)16-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,15)
InChIKeySYUVKFIHPCSNGB-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
1-[(4-chlorophenyl)methoxy]ethanol
CID 134444684
4-[(4-chlorophenyl)methoxy]pentanoic acid
CID 65127017
1-chloro-4-(propan-2-yloxymethyl)benzene
CID 23548339
N'-(4-chlorobenzoyl)-4-(propan-2-yloxymethyl)benzohydrazide
CID 8621672
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
1-chloro-4-(1-ethoxyethoxymethyl)benzene
CID 19994952
(2S)-2,6-diamino-6-[(4-chlorophenyl)methoxy]hexanoic acid
CID 139616232
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid (CID 174667439) is 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid is CC(OCc1ccc(Cl)cc1)C(C)C(=O)O.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid?
The InChIKey is SYUVKFIHPCSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8(12(14)15)9(2)16-7-10-3-5-11(13)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid?
3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 174667439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).