(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid

C20H17ClO3 — CID 100537301

IUPAC(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESCc1cc(Cl)ccc1C[C@H](Oc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H17ClO3/c1-13-10-17(21)8-6-15(13)12-19(20(22)23)24-18-9-7-14-4-2-3-5-16(14)11-18/h2-11,19H,12H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyZMZMVZROKIQSGY-IBGZPJMESA-N
MW340.81 g/mol
LogP4.88
Rot. Bonds5

About (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid

(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid (PubChem CID 100537301) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
PubChem CID100537301
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESCc1cc(Cl)ccc1C[C@H](Oc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C20H17ClO3/c1-13-10-17(21)8-6-15(13)12-19(20(22)23)24-18-9-7-14-4-2-3-5-16(14)11-18/h2-11,19H,12H2,1H3,(H,22,23)/t19-/m0/s1
InChIKeyZMZMVZROKIQSGY-IBGZPJMESA-N
XLogP4.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133245510
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536865
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241367
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The IUPAC name of (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid (CID 100537301) is (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The canonical SMILES for (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid is Cc1cc(Cl)ccc1C[C@H](Oc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The InChIKey is ZMZMVZROKIQSGY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClO3/c1-13-10-17(21)8-6-15(13)12-19(20(22)23)24-18-9-7-14-4-2-3-5-16(14)11-18/h2-11,19H,12H2,1H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid?
(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid has a molecular weight of 340.81 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid is sourced from PubChem (CID 100537301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).