2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile

C46H57FN2O — CID 143621180

IUPAC2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile
SMILESC=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1
InChIInChI=1S/C46H57FN2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3
InChIKeyPWZNTOFCCUVZEO-UHFFFAOYSA-N
MW672.97 g/mol
LogP12.61
Rot. Bonds16

About 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile

2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile (PubChem CID 143621180) has the molecular formula C46H57FN2O and a molecular weight of 672.97 g/mol. Its IUPAC name is 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile
PubChem CID143621180
Molecular FormulaC46H57FN2O
Molecular Weight672.97 g/mol
Exact Mass672.45
IUPAC Name2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile
SMILESC=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1
InChIInChI=1S/C46H57FN2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3
InChIKeyPWZNTOFCCUVZEO-UHFFFAOYSA-N
XLogP12.61
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.97
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

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CID 91239857
3-[6-(4-fluorophenyl)-3-oxo-4,5-dihydro-2H-pyridin-5-yl]benzonitrile
CID 123964927
2-[3-[4-(3-Fluorophenyl)but-1-en-2-yl]-4-(5,5,6-trimethyl-7-oxoundec-1-en-2-yl)phenyl]benzonitrile
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1-[5-[3-(1,1-difluoroethyl)phenyl]-6-ethenylidene-4-methyl-3-[(E)-4-methyliminobut-2-en-2-yl]cyclohexa-1,3-dien-1-yl]butan-1-one;4-ethenylbenzonitrile;molecular hydrogen
CID 144015299
2-[3-[(3E)-2,4-dimethylhexa-1,3-dien-3-yl]-4-[(2-fluoro-5-methylphenyl)methyl]phenyl]-3,5-dimethyl-3H-pyrrole-4-carbonyl cyanide
CID 145010275
3-[3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-6-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[2-methyl-4-(trifluoromethyl)phenyl]butan-2-one
CID 166853580
3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile
CID 144606853
1-[(1R,3R)-4-[(3-ethenyl-2-fluorophenyl)methyl]-1-[[2-fluoro-5-[2-(4-methyl-2,3-dihydropyridin-6-yl)ethyl]phenyl]methyl]-3,4-dimethylcyclohexyl]propan-1-one
CID 153600015
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carbonitrile
CID 90824474
1-(2-cyclohexyl-2-oxoethyl)-3,3,6-trimethyl-4H-isoquinoline-7-carbonitrile
CID 90895768
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6-carbonitrile
CID 90905683
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-6,7-dicarbonitrile
CID 91397256

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile (CID 143621180) is 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile is C=C(CC1=CC(C)CN=C1CC(C)CC(=O)CC(C)(C)C)C(=C)c1cc(C)c(-c2ccccc2C#N)cc1CCCCCC1=CC(F)=CCC1.
What is the InChIKey of 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile?
The InChIKey is PWZNTOFCCUVZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57FN2O/c1-31(22-41(50)28-46(6,7)8)23-45-39(21-32(2)30-49-45)24-33(3)35(5)44-25-34(4)43(42-20-13-12-18-38(42)29-48)27-37(44)17-11-9-10-15-36-16-14-19-40(47)26-36/h12-13,18-21,25-27,31-32H,3,5,9-11,14-17,22-24,28,30H2,1-2,4,6-8H3.
What are the key properties of 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile?
2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile has a molecular weight of 672.97 g/mol, XLogP of 12.61, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pentyl]-2-methyl-4-[3-[[3-methyl-6-(2,6,6-trimethyl-4-oxoheptyl)-2,3-dihydropyridin-5-yl]methyl]buta-1,3-dien-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 143621180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).