2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one

C29H34ClF2NO — CID 90834150

IUPAC2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one
SMILESCCC=C(CC/N=C(\C)C1CCCC(C(C)c2c(F)cccc2F)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C29H34ClF2NO/c1-5-8-21(25-17-22(30)14-13-18(25)2)15-16-33-20(4)24-10-6-9-23(29(24)34)19(3)28-26(31)11-7-12-27(28)32/h7-8,11-14,17,19,23-24H,5-6,9-10,15-16H2,1-4H3/b21-8?,33-20+
InChIKeyBVKVNPJPBQMTRW-ZLGGYCAKSA-N
MW486.05 g/mol
LogP8.36
Rot. Bonds8

About 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one

2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one (PubChem CID 90834150) has the molecular formula C29H34ClF2NO and a molecular weight of 486.05 g/mol. Its IUPAC name is 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one
PubChem CID90834150
Molecular FormulaC29H34ClF2NO
Molecular Weight486.05 g/mol
Exact Mass485.23
IUPAC Name2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one
SMILESCCC=C(CC/N=C(\C)C1CCCC(C(C)c2c(F)cccc2F)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C29H34ClF2NO/c1-5-8-21(25-17-22(30)14-13-18(25)2)15-16-33-20(4)24-10-6-9-23(29(24)34)19(3)28-26(31)11-7-12-27(28)32/h7-8,11-14,17,19,23-24H,5-6,9-10,15-16H2,1-4H3/b21-8?,33-20+
InChIKeyBVKVNPJPBQMTRW-ZLGGYCAKSA-N
XLogP8.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.05
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one (CID 90834150) is 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one is CCC=C(CC/N=C(\C)C1CCCC(C(C)c2c(F)cccc2F)C1=O)c1cc(Cl)ccc1C.
What is the InChIKey of 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one?
The InChIKey is BVKVNPJPBQMTRW-ZLGGYCAKSA-N. The full InChI is InChI=1S/C29H34ClF2NO/c1-5-8-21(25-17-22(30)14-13-18(25)2)15-16-33-20(4)24-10-6-9-23(29(24)34)19(3)28-26(31)11-7-12-27(28)32/h7-8,11-14,17,19,23-24H,5-6,9-10,15-16H2,1-4H3/b21-8?,33-20+.
What are the key properties of 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one?
2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one has a molecular weight of 486.05 g/mol, XLogP of 8.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-(5-chloro-2-methylphenyl)hex-3-enyl]-C-methylcarbonimidoyl]-6-[1-(2,6-difluorophenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 90834150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).