1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene

C21H26F2O — CID 123762410

IUPAC1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene
SMILESC=C(C(F)=C(F)C(=CC)OC)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C21H26F2O/c1-5-19(24-4)21(23)20(22)15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17/h5,10-14,17H,3,6-9H2,1-2,4H3
InChIKeyMJBDSZUPVQQSFQ-UHFFFAOYSA-N
MW332.43 g/mol
LogP6.69
Rot. Bonds5

About 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene

1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene (PubChem CID 123762410) has the molecular formula C21H26F2O and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene
PubChem CID123762410
Molecular FormulaC21H26F2O
Molecular Weight332.43 g/mol
Exact Mass332.20
IUPAC Name1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene
SMILESC=C(C(F)=C(F)C(=CC)OC)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C21H26F2O/c1-5-19(24-4)21(23)20(22)15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17/h5,10-14,17H,3,6-9H2,1-2,4H3
InChIKeyMJBDSZUPVQQSFQ-UHFFFAOYSA-N
XLogP6.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-ethoxy-2-fluoroprop-1-enyl]-4-phenylbenzene
CID 134907901
2-[(E)-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxolane
CID 102129461
2,4-Dimethoxy-7-phenyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 122232926
3-Methoxy-7-phenyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 122232930
2-Methoxy-7-phenyl-7-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 122232931
[(E)-4-[(E)-but-2-enoxy]-5,5,5-trifluoropent-3-enyl]benzene
CID 134879406
2-[(E)-2-(2,4-difluorophenyl)-2-(4-methylphenyl)ethenyl]oxolane
CID 176436326
carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene
CID 135047753
1-[2-Methoxy-1-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 85831742
1-[(Z)-3-ethoxy-2-fluoroprop-1-enyl]-4-phenylbenzene
CID 101020501
1-[4-[(2E,4E)-hexa-2,4-dienoxy]cyclohexyl]-4-(trifluoromethyl)benzene
CID 18689199
1-(2,3-Difluorophenyl)-4-methoxymethylene cyclohexane
CID 18920859

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene?
The IUPAC name of 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene (CID 123762410) is 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene.
What is the SMILES notation for 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene?
The canonical SMILES for 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene is C=C(C(F)=C(F)C(=CC)OC)c1ccc(C2CCC(C)CC2)cc1.
What is the InChIKey of 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene?
The InChIKey is MJBDSZUPVQQSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O/c1-5-19(24-4)21(23)20(22)15(3)16-10-12-18(13-11-16)17-8-6-14(2)7-9-17/h5,10-14,17H,3,6-9H2,1-2,4H3.
What are the key properties of 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene?
1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene has a molecular weight of 332.43 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-methoxyhepta-1,3,5-trien-2-yl)-4-(4-methylcyclohexyl)benzene is sourced from PubChem (CID 123762410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).