4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one

C44H44ClNO3S — CID 123973407

About 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one

4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one (PubChem CID 123973407) has the molecular formula C44H44ClNO3S and a molecular weight of 702.36 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one
• PubChem CID: 123973407
• Molecular Formula: C44H44ClNO3S
• Molecular Weight: 702.36 g/mol
• Exact Mass: 701.27
• IUPAC Name: 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one
• SMILES: CCC(C)C(C)c1ccc(C(=O)c2ccccc2C)cc1-c1cc(C(=O)C(CCSc2ccc(Cl)cc2)=NOCc2ccccc2)ccc1C
• InChI: InChI=1S/C44H44ClNO3S/c1-6-29(2)32(5)39-23-18-34(43(47)38-15-11-10-12-30(38)3)27-41(39)40-26-35(17-16-31(40)4)44(48)42(46-49-28-33-13-8-7-9-14-33)24-25-50-37-21-19-36(45)20-22-37/h7-23,26-27,29,32H,6,24-25,28H2,1-5H3
• InChIKey: WHVUNIKAPLLPNP-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 55.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.36
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one?

The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one (CID 123973407) is 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one.

What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one?

The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one is CCC(C)C(C)c1ccc(C(=O)c2ccccc2C)cc1-c1cc(C(=O)C(CCSc2ccc(Cl)cc2)=NOCc2ccccc2)ccc1C.

What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one?

The InChIKey is WHVUNIKAPLLPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44ClNO3S/c1-6-29(2)32(5)39-23-18-34(43(47)38-15-11-10-12-30(38)3)27-41(39)40-26-35(17-16-31(40)4)44(48)42(46-49-28-33-13-8-7-9-14-33)24-25-50-37-21-19-36(45)20-22-37/h7-23,26-27,29,32H,6,24-25,28H2,1-5H3.

What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one?

4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one has a molecular weight of 702.36 g/mol, XLogP of 11.94, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)sulfanyl-1-[4-methyl-3-[5-(2-methylbenzoyl)-2-(3-methylpentan-2-yl)phenyl]phenyl]-2-phenylmethoxyiminobutan-1-one is sourced from PubChem (CID 123973407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).