2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one

C35H36Cl3FN4O2 — CID 143713937

About 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one

2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one (PubChem CID 143713937) has the molecular formula C35H36Cl3FN4O2 and a molecular weight of 670.06 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one
• PubChem CID: 143713937
• Molecular Formula: C35H36Cl3FN4O2
• Molecular Weight: 670.06 g/mol
• Exact Mass: 668.19
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one
• SMILES: C=C1Nc2ccc(F)cc2C2(CCN(CCC(C(C)=O)c3ccc(Cl)c(Cl)c3)CC2)O1.Cn1ccnc1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H25Cl2FN2O2.C11H11ClN2/c1-15(30)19(17-3-5-21(25)22(26)13-17)7-10-29-11-8-24(9-12-29)20-14-18(27)4-6-23(20)28-16(2)31-24;1-14-7-6-13-11(14)8-9-2-4-10(12)5-3-9/h3-6,13-14,19,28H,2,7-12H2,1H3;2-7H,8H2,1H3
• InChIKey: XVCFKVJIPREOAT-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one (CID 143713937) is 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one is C=C1Nc2ccc(F)cc2C2(CCN(CCC(C(C)=O)c3ccc(Cl)c(Cl)c3)CC2)O1.Cn1ccnc1Cc1ccc(Cl)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one?

The InChIKey is XVCFKVJIPREOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2FN2O2.C11H11ClN2/c1-15(30)19(17-3-5-21(25)22(26)13-17)7-10-29-11-8-24(9-12-29)20-14-18(27)4-6-23(20)28-16(2)31-24;1-14-7-6-13-11(14)8-9-2-4-10(12)5-3-9/h3-6,13-14,19,28H,2,7-12H2,1H3;2-7H,8H2,1H3.

What are the key properties of 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one?

2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one has a molecular weight of 670.06 g/mol, XLogP of 8.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-1-methylimidazole;3-(3,4-dichlorophenyl)-5-(6-fluoro-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentan-2-one is sourced from PubChem (CID 143713937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).