3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid

C13H17ClO3 — CID 83549965

IUPAC3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-8(2)17-12-5-4-10(7-11(12)14)6-9(3)13(15)16/h4-5,7-9H,6H2,1-3H3,(H,15,16)
InChIKeyZTFUGIBNRJQRPQ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.39
Rot. Bonds5

About 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid

3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid (PubChem CID 83549965) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
PubChem CID83549965
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
SMILESCC(C)Oc1ccc(CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C13H17ClO3/c1-8(2)17-12-5-4-10(7-11(12)14)6-9(3)13(15)16/h4-5,7-9H,6H2,1-3H3,(H,15,16)
InChIKeyZTFUGIBNRJQRPQ-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-propan-2-yloxyphenyl)propan-2-one
CID 82494710
3-(3-chloro-4-propan-2-yloxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83953051
3-(3-chloro-4-cyclobutyloxyphenyl)-2-methylpropanoic acid
CID 117425393
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
N-(2-aminoethyl)-2-(3-chloro-4-propan-2-yloxyphenyl)acetamide
CID 95474116
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 117462501
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid (CID 83549965) is 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid is CC(C)Oc1ccc(CC(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
The InChIKey is ZTFUGIBNRJQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-8(2)17-12-5-4-10(7-11(12)14)6-9(3)13(15)16/h4-5,7-9H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid?
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid has a molecular weight of 256.73 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 83549965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).