(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

C19H21ClO3 — CID 100536437

IUPAC(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCc1c(Cl)cccc1C[C@H](Oc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C19H21ClO3/c1-12(2)15-8-4-5-10-17(15)23-18(19(21)22)11-14-7-6-9-16(20)13(14)3/h4-10,12,18H,11H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeySGNIWQWACLQWSB-SFHVURJKSA-N
MW332.83 g/mol
LogP4.85
Rot. Bonds6

About (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (PubChem CID 100536437) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
PubChem CID100536437
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCc1c(Cl)cccc1C[C@H](Oc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C19H21ClO3/c1-12(2)15-8-4-5-10-17(15)23-18(19(21)22)11-14-7-6-9-16(20)13(14)3/h4-10,12,18H,11H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeySGNIWQWACLQWSB-SFHVURJKSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 133150505
3-(3-chloro-2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245475
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
(2R)-3-(2,5-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100527362
3-(2,3-dichlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245576
(2R)-3-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100530432
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
1-(3-chloro-2-methylphenyl)-3-[1-(2-propan-2-ylphenoxy)ethyl]urea
CID 108878608
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023
(2S)-3-(2-chlorophenyl)-2-phenoxypropanoic acid
CID 99646181

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (CID 100536437) is (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is Cc1c(Cl)cccc1C[C@H](Oc1ccccc1C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The InChIKey is SGNIWQWACLQWSB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-12(2)15-8-4-5-10-17(15)23-18(19(21)22)11-14-7-6-9-16(20)13(14)3/h4-10,12,18H,11H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid has a molecular weight of 332.83 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 100536437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).