1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one

C33H34ClNO2 — CID 159600033

About 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one

1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one (PubChem CID 159600033) has the molecular formula C33H34ClNO2 and a molecular weight of 512.09 g/mol. Its IUPAC name is 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one
• PubChem CID: 159600033
• Molecular Formula: C33H34ClNO2
• Molecular Weight: 512.09 g/mol
• Exact Mass: 511.23
• IUPAC Name: 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one
• SMILES: CC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)CCc4ccccc4Cl)cc3)cc2)CC1
• InChI: InChI=1S/C33H34ClNO2/c1-22(8-9-27-6-4-5-7-31(27)34)20-30-24(3)35-37-32(30)28-12-10-25(11-13-28)26-14-16-29(17-15-26)33(18-19-33)21-23(2)36/h4-7,10-17,22H,8-9,18-21H2,1-3H3
• InChIKey: MLIYNJKWPQPKMO-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.09
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one?

The IUPAC name of 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one (CID 159600033) is 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one.

What is the SMILES notation for 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one?

The canonical SMILES for 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one is CC(=O)CC1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)CCc4ccccc4Cl)cc3)cc2)CC1.

What is the InChIKey of 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one?

The InChIKey is MLIYNJKWPQPKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClNO2/c1-22(8-9-27-6-4-5-7-31(27)34)20-30-24(3)35-37-32(30)28-12-10-25(11-13-28)26-14-16-29(17-15-26)33(18-19-33)21-23(2)36/h4-7,10-17,22H,8-9,18-21H2,1-3H3.

What are the key properties of 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one?

1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one has a molecular weight of 512.09 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one is sourced from PubChem (CID 159600033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).