[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone

C29H26F4O3 — CID 58003001

About [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone

[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58003001) has the molecular formula C29H26F4O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 58003001
• Molecular Formula: C29H26F4O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: CC(C)c1cc2c(c(-c3ccc(F)cc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)O2
• InChI: InChI=1S/C29H26F4O3/c1-16(2)21-14-23-26(22(34)15-28(36-23)12-3-13-28)24(17-6-10-20(30)11-7-17)25(21)27(35)18-4-8-19(9-5-18)29(31,32)33/h4-11,14,16,22,34H,3,12-13,15H2,1-2H3/t22-/m0/s1
• InChIKey: IWLIAETZFXBROE-QFIPXVFZSA-N
• XLogP: 7.60
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58003001) is [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1cc2c(c(-c3ccc(F)cc3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)O2.

What is the InChIKey of [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is IWLIAETZFXBROE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H26F4O3/c1-16(2)21-14-23-26(22(34)15-28(36-23)12-3-13-28)24(17-6-10-20(30)11-7-17)25(21)27(35)18-4-8-19(9-5-18)29(31,32)33/h4-11,14,16,22,34H,3,12-13,15H2,1-2H3/t22-/m0/s1.

What are the key properties of [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone?

[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 498.52 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58003001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).