(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid

C21H20O3 — CID 100528680

IUPAC(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESCc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)cc1C
InChIInChI=1S/C21H20O3/c1-14-7-8-16(11-15(14)2)12-20(21(22)23)24-19-10-9-17-5-3-4-6-18(17)13-19/h3-11,13,20H,12H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyNYTQMKWRTYKOSU-FQEVSTJZSA-N
MW320.39 g/mol
LogP4.53
Rot. Bonds5

About (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid

(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid (PubChem CID 100528680) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
PubChem CID100528680
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESCc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)cc1C
InChIInChI=1S/C21H20O3/c1-14-7-8-16(11-15(14)2)12-20(21(22)23)24-19-10-9-17-5-3-4-6-18(17)13-19/h3-11,13,20H,12H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyNYTQMKWRTYKOSU-FQEVSTJZSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
(2R)-3-(4-ethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100530574
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
(2R)-2-naphthalen-2-yloxy-3-(4-phenoxyphenyl)propanoic acid
CID 100545011
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
3-(4-butylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133241307
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 133150211
(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid (CID 100528680) is (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid.
What is the SMILES notation for (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The canonical SMILES for (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid is Cc1ccc(C[C@H](Oc2ccc3ccccc3c2)C(=O)O)cc1C.
What is the InChIKey of (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid?
The InChIKey is NYTQMKWRTYKOSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20O3/c1-14-7-8-16(11-15(14)2)12-20(21(22)23)24-19-10-9-17-5-3-4-6-18(17)13-19/h3-11,13,20H,12H2,1-2H3,(H,22,23)/t20-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid?
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid is sourced from PubChem (CID 100528680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).