3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C32H35FO4 — CID 144688766

About 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 144688766) has the molecular formula C32H35FO4 and a molecular weight of 502.63 g/mol. Its IUPAC name is 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• PubChem CID: 144688766
• Molecular Formula: C32H35FO4
• Molecular Weight: 502.63 g/mol
• Exact Mass: 502.25
• IUPAC Name: 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
• SMILES: COc1ccc(F)c(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2[C@H]2CCCC2(C)C)c1
• InChI: InChI=1S/C32H35FO4/c1-32(2)16-4-5-27(32)25-18-22(9-12-24(25)26-19-23(36-3)11-13-28(26)33)29-14-10-21-8-6-20(7-15-31(34)35)17-30(21)37-29/h6,8-9,11-13,17-19,27,29H,4-5,7,10,14-16H2,1-3H3,(H,34,35)/t27-,29?/m1/s1
• InChIKey: NMFZHJIQTKYYIE-SCBLGKRXSA-N
• XLogP: 7.88
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.63
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The IUPAC name of 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 144688766) is 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

What is the SMILES notation for 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The canonical SMILES for 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1ccc(F)c(-c2ccc(C3CCc4ccc(CCC(=O)O)cc4O3)cc2[C@H]2CCCC2(C)C)c1.

What is the InChIKey of 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

The InChIKey is NMFZHJIQTKYYIE-SCBLGKRXSA-N. The full InChI is InChI=1S/C32H35FO4/c1-32(2)16-4-5-27(32)25-18-22(9-12-24(25)26-19-23(36-3)11-13-28(26)33)29-14-10-21-8-6-20(7-15-31(34)35)17-30(21)37-29/h6,8-9,11-13,17-19,27,29H,4-5,7,10,14-16H2,1-3H3,(H,34,35)/t27-,29?/m1/s1.

What are the key properties of 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?

3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 502.63 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(1S)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 144688766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).