2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid

C28H32O3 — CID 161070660

IUPAC2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](CC1CCC(c2ccc(OC(C)(C)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H32O3/c1-19(25-10-6-8-22-7-4-5-9-26(22)25)17-20-11-12-23(18-20)21-13-15-24(16-14-21)31-28(2,3)27(29)30/h4-10,13-16,19-20,23H,11-12,17-18H2,1-3H3,(H,29,30)/t19-,20?,23?/m0/s1
InChIKeyUEPLOKIQDKSBNF-UDTLNKQYSA-N
MW416.56 g/mol
LogP7.16
Rot. Bonds7

About 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (PubChem CID 161070660) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
PubChem CID161070660
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](CC1CCC(c2ccc(OC(C)(C)C(=O)O)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H32O3/c1-19(25-10-6-8-22-7-4-5-9-26(22)25)17-20-11-12-23(18-20)21-13-15-24(16-14-21)31-28(2,3)27(29)30/h4-10,13-16,19-20,23H,11-12,17-18H2,1-3H3,(H,29,30)/t19-,20?,23?/m0/s1
InChIKeyUEPLOKIQDKSBNF-UDTLNKQYSA-N
XLogP7.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
CID 157186963
4-[4-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenyl]butan-2-one
CID 149010744
carbon dioxide;1-[(2S)-1-[(1R,3R)-3-(4-ethylphenyl)cyclopentyl]propan-2-yl]naphthalene
CID 158857640
2-[3-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenyl]acetic acid
CID 147632875
2-[2-fluoro-4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]acetic acid
CID 153234852
5-[[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]methyl]-2H-tetrazole
CID 148712553
1-[4-[(1R)-3-[(2S)-2-(4-methylnaphthalen-1-yl)propyl]cyclopentyl]phenoxy]propan-2-one
CID 158711749
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
CID 141396243
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]-2-phenylacetic acid
CID 59617228
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
CID 142764374

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (CID 161070660) is 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is C[C@@H](CC1CCC(c2ccc(OC(C)(C)C(=O)O)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The InChIKey is UEPLOKIQDKSBNF-UDTLNKQYSA-N. The full InChI is InChI=1S/C28H32O3/c1-19(25-10-6-8-22-7-4-5-9-26(22)25)17-20-11-12-23(18-20)21-13-15-24(16-14-21)31-28(2,3)27(29)30/h4-10,13-16,19-20,23H,11-12,17-18H2,1-3H3,(H,29,30)/t19-,20?,23?/m0/s1.
What are the key properties of 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid has a molecular weight of 416.56 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is sourced from PubChem (CID 161070660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).