1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

C26H36F4O — CID 123947876

IUPAC1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCCC=C(C(C)=CCC1=CC(C)C(F)=C(OC(F)(F)F)C=C1)C1CCC(CCC)CC1
InChIInChI=1S/C26H36F4O/c1-5-7-20-11-14-22(15-12-20)23(8-6-2)18(3)9-10-21-13-16-24(31-26(28,29)30)25(27)19(4)17-21/h8-9,13,16-17,19-20,22H,5-7,10-12,14-15H2,1-4H3
InChIKeyFOCWXDRYTHOAFW-UHFFFAOYSA-N
MW440.57 g/mol
LogP9.12
Rot. Bonds8

About 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene

1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (PubChem CID 123947876) has the molecular formula C26H36F4O and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
PubChem CID123947876
Molecular FormulaC26H36F4O
Molecular Weight440.57 g/mol
Exact Mass440.27
IUPAC Name1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene
SMILESCCC=C(C(C)=CCC1=CC(C)C(F)=C(OC(F)(F)F)C=C1)C1CCC(CCC)CC1
InChIInChI=1S/C26H36F4O/c1-5-7-20-11-14-22(15-12-20)23(8-6-2)18(3)9-10-21-13-16-24(31-26(28,29)30)25(27)19(4)17-21/h8-9,13,16-17,19-20,22H,5-7,10-12,14-15H2,1-4H3
InChIKeyFOCWXDRYTHOAFW-UHFFFAOYSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Octylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56622213
2-(4-Heptylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56637728
5-(4-Ethenylcyclohexyl)-1,6-difluoro-2-methoxycyclohexa-1,3-diene
CID 66612983
3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
CID 88953178
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
1-[(2E,4E,6E)-6-fluoro-5-(trifluoromethoxy)octa-2,4,6-trien-2-yl]-4-(4-methylcyclohexyl)cyclohexane
CID 89202331
(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylocta-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 90392783
(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 90392789
1-[(3E,5Z)-4,6-difluoro-5-(1,1,3,3-tetrafluoroprop-2-enoxy)hexa-1,3,5-trien-2-yl]-4-propylcyclohexane
CID 126627031
1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
CID 126727501
1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
CID 129130662
4-[[4-(4-Butylcycloheptyl)cyclohexyl]-difluoromethoxy]-2,7-difluoro-1-methylcyclohepta-1,3,5-triene
CID 131995374

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The IUPAC name of 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene (CID 123947876) is 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The canonical SMILES for 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is CCC=C(C(C)=CCC1=CC(C)C(F)=C(OC(F)(F)F)C=C1)C1CCC(CCC)CC1.
What is the InChIKey of 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
The InChIKey is FOCWXDRYTHOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F4O/c1-5-7-20-11-14-22(15-12-20)23(8-6-2)18(3)9-10-21-13-16-24(31-26(28,29)30)25(27)19(4)17-21/h8-9,13,16-17,19-20,22H,5-7,10-12,14-15H2,1-4H3.
What are the key properties of 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene?
1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene has a molecular weight of 440.57 g/mol, XLogP of 9.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-methyl-5-[3-methyl-4-(4-propylcyclohexyl)hepta-2,4-dienyl]-2-(trifluoromethoxy)cyclohepta-1,3,5-triene is sourced from PubChem (CID 123947876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).