2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

C13H17ClO3 — CID 131861613

IUPAC2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(c1ccccc1)C(Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)17-11(10(14)12(15)16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,16)
InChIKeyRKRQWSJTZGCFDA-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.23
Rot. Bonds4

About 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid

2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (PubChem CID 131861613) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
PubChem CID131861613
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(c1ccccc1)C(Cl)C(=O)O
InChIInChI=1S/C13H17ClO3/c1-13(2,3)17-11(10(14)12(15)16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,16)
InChIKeyRKRQWSJTZGCFDA-UHFFFAOYSA-N
XLogP3.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,3-dichloro-2-phenylbutanoic acid
CID 22472453
(1S,2S)-2-chloro-1-hydroxy-4,4-dimethyl-1-phenylpentan-3-one
CID 100965610
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
3-methoxy-2,2-dimethyl-1,3-diphenylpropan-1-one
CID 100923277
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10538647
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
methyl (2R)-2-[(R)-methoxy(phenyl)methyl]-3,3-dimethylbutanoate
CID 10658335
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
(2S,3R)-2-[[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]methyl]-3-phenylbutanoic acid
CID 166696392
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The IUPAC name of 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid (CID 131861613) is 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is CC(C)(C)OC(c1ccccc1)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
The InChIKey is RKRQWSJTZGCFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13(2,3)17-11(10(14)12(15)16)9-7-5-4-6-8-9/h4-8,10-11H,1-3H3,(H,15,16).
What are the key properties of 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid?
2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoic acid is sourced from PubChem (CID 131861613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).