2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one

C30H36ClF2NO — CID 90727166

IUPAC2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one
SMILESCCCC=C(CC/N=C(\C)C1CCCC(C(C)c2ccc(F)c(F)c2)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C30H36ClF2NO/c1-5-6-8-22(27-18-24(31)13-11-19(27)2)15-16-34-21(4)26-10-7-9-25(30(26)35)20(3)23-12-14-28(32)29(33)17-23/h8,11-14,17-18,20,25-26H,5-7,9-10,15-16H2,1-4H3/b22-8?,34-21+
InChIKeyGJCDTEWNRMSYDC-ZMGCMJNDSA-N
MW500.07 g/mol
LogP8.75
Rot. Bonds9

About 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one

2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one (PubChem CID 90727166) has the molecular formula C30H36ClF2NO and a molecular weight of 500.07 g/mol. Its IUPAC name is 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one
PubChem CID90727166
Molecular FormulaC30H36ClF2NO
Molecular Weight500.07 g/mol
Exact Mass499.25
IUPAC Name2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one
SMILESCCCC=C(CC/N=C(\C)C1CCCC(C(C)c2ccc(F)c(F)c2)C1=O)c1cc(Cl)ccc1C
InChIInChI=1S/C30H36ClF2NO/c1-5-6-8-22(27-18-24(31)13-11-19(27)2)15-16-34-21(4)26-10-7-9-25(30(26)35)20(3)23-12-14-28(32)29(33)17-23/h8,11-14,17-18,20,25-26H,5-7,9-10,15-16H2,1-4H3/b22-8?,34-21+
InChIKeyGJCDTEWNRMSYDC-ZMGCMJNDSA-N
XLogP8.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.07
LogP ≤ 58.75
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)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one (CID 90727166) is 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one is CCCC=C(CC/N=C(\C)C1CCCC(C(C)c2ccc(F)c(F)c2)C1=O)c1cc(Cl)ccc1C.
What is the InChIKey of 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one?
The InChIKey is GJCDTEWNRMSYDC-ZMGCMJNDSA-N. The full InChI is InChI=1S/C30H36ClF2NO/c1-5-6-8-22(27-18-24(31)13-11-19(27)2)15-16-34-21(4)26-10-7-9-25(30(26)35)20(3)23-12-14-28(32)29(33)17-23/h8,11-14,17-18,20,25-26H,5-7,9-10,15-16H2,1-4H3/b22-8?,34-21+.
What are the key properties of 2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one?
2-[N-[3-(5-chloro-2-methylphenyl)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one has a molecular weight of 500.07 g/mol, XLogP of 8.75, 9 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)hept-3-enyl]-C-methylcarbonimidoyl]-6-[1-(3,4-difluorophenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 90727166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).