(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one

C27H33FO3 — CID 157291799

About (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one

(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one (PubChem CID 157291799) has the molecular formula C27H33FO3 and a molecular weight of 424.56 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one.

Molecular Properties

• Compound Name: (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
• PubChem CID: 157291799
• Molecular Formula: C27H33FO3
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.24
• IUPAC Name: (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one
• SMILES: COc1ccc(F)c(C2CCC(COc3cccc([C@@H](CC(C)=O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C27H33FO3/c1-18(29)14-25(20-10-11-20)22-4-3-5-24(15-22)31-17-19-6-8-21(9-7-19)26-16-23(30-2)12-13-27(26)28/h3-5,12-13,15-16,19-21,25H,6-11,14,17H2,1-2H3/t19?,21?,25-/m0/s1
• InChIKey: BAWXURPKLPGVIO-AJPKXHFHSA-N
• XLogP: 6.66
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one?

The IUPAC name of (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one (CID 157291799) is (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one.

What is the SMILES notation for (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one?

The canonical SMILES for (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one is COc1ccc(F)c(C2CCC(COc3cccc([C@@H](CC(C)=O)C4CC4)c3)CC2)c1.

What is the InChIKey of (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one?

The InChIKey is BAWXURPKLPGVIO-AJPKXHFHSA-N. The full InChI is InChI=1S/C27H33FO3/c1-18(29)14-25(20-10-11-20)22-4-3-5-24(15-22)31-17-19-6-8-21(9-7-19)26-16-23(30-2)12-13-27(26)28/h3-5,12-13,15-16,19-21,25H,6-11,14,17H2,1-2H3/t19?,21?,25-/m0/s1.

What are the key properties of (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one?

(4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one has a molecular weight of 424.56 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-cyclopropyl-4-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butan-2-one is sourced from PubChem (CID 157291799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).