2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene

C33H41F3 — CID 89045918

IUPAC2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene
SMILESCCC/C=C\Cc1ccc(/C(C)=C/C=C(\CC)c2cc(F)c(C3CCC(C)CC3)cc2C)c(F)c1F
InChIInChI=1S/C33H41F3/c1-6-8-9-10-11-27-18-19-28(33(36)32(27)35)23(4)14-17-25(7-2)29-21-31(34)30(20-24(29)5)26-15-12-22(3)13-16-26/h9-10,14,17-22,26H,6-8,11-13,15-16H2,1-5H3/b10-9-,23-14+,25-17+
InChIKeyKRSWXKFLSRXXMC-ZAVNHXPHSA-N
MW494.69 g/mol
LogP10.50
Rot. Bonds9

About 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene

2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene (PubChem CID 89045918) has the molecular formula C33H41F3 and a molecular weight of 494.69 g/mol. Its IUPAC name is 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene
PubChem CID89045918
Molecular FormulaC33H41F3
Molecular Weight494.69 g/mol
Exact Mass494.32
IUPAC Name2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene
SMILESCCC/C=C\Cc1ccc(/C(C)=C/C=C(\CC)c2cc(F)c(C3CCC(C)CC3)cc2C)c(F)c1F
InChIInChI=1S/C33H41F3/c1-6-8-9-10-11-27-18-19-28(33(36)32(27)35)23(4)14-17-25(7-2)29-21-31(34)30(20-24(29)5)26-15-12-22(3)13-16-26/h9-10,14,17-22,26H,6-8,11-13,15-16H2,1-5H3/b10-9-,23-14+,25-17+
InChIKeyKRSWXKFLSRXXMC-ZAVNHXPHSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene with MolForge

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Related Compounds

1-[(2E,4Z)-5-ethenylocta-2,4-dien-2-yl]-2,3-difluoro-4-[[4-(2-fluoro-4-methylphenyl)cyclohexyl]oxymethyl]benzene
CID 88953312
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-hex-2-enylbenzene
CID 77345512
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-[(Z)-hex-2-enyl]benzene
CID 67738094
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
CID 67730556
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1-ethyl-2,3-difluoro-4-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772392
2,3-difluoro-1-[4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-pent-2-enylbenzene
CID 77343546
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylbenzene;molecular hydrogen
CID 159485452
2-fluoro-4-methyl-1-(4-methylcyclohexyl)benzene
CID 126578544
1-[3-fluoro-4-(4-methylcyclohexyl)-2-(trifluoromethyl)phenyl]propan-1-one
CID 131991209
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
CID 134358783
5-[4-[4-(2,3-difluoro-4-hex-2-enylphenyl)phenyl]-3-fluorophenyl]-2-nonyl-1,3-dioxane
CID 77344978

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene?
The IUPAC name of 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene (CID 89045918) is 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene is CCC/C=C\Cc1ccc(/C(C)=C/C=C(\CC)c2cc(F)c(C3CCC(C)CC3)cc2C)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene?
The InChIKey is KRSWXKFLSRXXMC-ZAVNHXPHSA-N. The full InChI is InChI=1S/C33H41F3/c1-6-8-9-10-11-27-18-19-28(33(36)32(27)35)23(4)14-17-25(7-2)29-21-31(34)30(20-24(29)5)26-15-12-22(3)13-16-26/h9-10,14,17-22,26H,6-8,11-13,15-16H2,1-5H3/b10-9-,23-14+,25-17+.
What are the key properties of 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene?
2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene has a molecular weight of 494.69 g/mol, XLogP of 10.50, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(2E,4E)-5-[5-fluoro-2-methyl-4-(4-methylcyclohexyl)phenyl]hepta-2,4-dien-2-yl]-4-[(Z)-hex-2-enyl]benzene is sourced from PubChem (CID 89045918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).