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

C28H32O3 — CID 157186963

IUPAC2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](C[C@H]1CC[C@@H](c2cccc(OC(C)(C)C(=O)O)c2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H32O3/c1-19(25-13-7-9-21-8-4-5-12-26(21)25)16-20-14-15-23(17-20)22-10-6-11-24(18-22)31-28(2,3)27(29)30/h4-13,18-20,23H,14-17H2,1-3H3,(H,29,30)/t19-,20+,23+/m0/s1
InChIKeyAPFSZKHLPMRCJS-MIZPHKNDSA-N
MW416.56 g/mol
LogP7.16
Rot. Bonds7

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

2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (PubChem CID 157186963) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
PubChem CID157186963
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
SMILESC[C@@H](C[C@H]1CC[C@@H](c2cccc(OC(C)(C)C(=O)O)c2)C1)c1cccc2ccccc12
InChIInChI=1S/C28H32O3/c1-19(25-13-7-9-21-8-4-5-12-26(21)25)16-20-14-15-23(17-20)22-10-6-11-24(18-22)31-28(2,3)27(29)30/h4-13,18-20,23H,14-17H2,1-3H3,(H,29,30)/t19-,20+,23+/m0/s1
InChIKeyAPFSZKHLPMRCJS-MIZPHKNDSA-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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid (CID 157186963) is 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is C[C@@H](C[C@H]1CC[C@@H](c2cccc(OC(C)(C)C(=O)O)c2)C1)c1cccc2ccccc12.
What is the InChIKey of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
The InChIKey is APFSZKHLPMRCJS-MIZPHKNDSA-N. The full InChI is InChI=1S/C28H32O3/c1-19(25-13-7-9-21-8-4-5-12-26(21)25)16-20-14-15-23(17-20)22-10-6-11-24(18-22)31-28(2,3)27(29)30/h4-13,18-20,23H,14-17H2,1-3H3,(H,29,30)/t19-,20+,23+/m0/s1.
What are the key properties of 2-methyl-2-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid?
2-methyl-2-[3-[(1R,3R)-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-[3-[(1R,3R)-3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid is sourced from PubChem (CID 157186963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).