1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene

C40H48F4 — CID 89045993

IUPAC1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
SMILESC=C(CCCCCC)/C(F)=C(F)\C(=C/C)c1ccc(-c2ccc(C3=CCC(C4CCC(/C=C/C)CC4)CC3)c(F)c2F)cc1
InChIInChI=1S/C40H48F4/c1-5-8-9-10-12-27(4)37(41)38(42)34(7-3)31-21-23-33(24-22-31)36-26-25-35(39(43)40(36)44)32-19-17-30(18-20-32)29-15-13-28(11-6-2)14-16-29/h6-7,11,19,21-26,28-30H,4-5,8-10,12-18,20H2,1-3H3/b11-6+,34-7-,38-37-
InChIKeyOERIZGDQDJZMSM-ZWQLVQDOSA-N
MW604.82 g/mol
LogP13.28
Rot. Bonds12

About 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene

1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene (PubChem CID 89045993) has the molecular formula C40H48F4 and a molecular weight of 604.82 g/mol. Its IUPAC name is 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
PubChem CID89045993
Molecular FormulaC40H48F4
Molecular Weight604.82 g/mol
Exact Mass604.37
IUPAC Name1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene
SMILESC=C(CCCCCC)/C(F)=C(F)\C(=C/C)c1ccc(-c2ccc(C3=CCC(C4CCC(/C=C/C)CC4)CC3)c(F)c2F)cc1
InChIInChI=1S/C40H48F4/c1-5-8-9-10-12-27(4)37(41)38(42)34(7-3)31-21-23-33(24-22-31)36-26-25-35(39(43)40(36)44)32-19-17-30(18-20-32)29-15-13-28(11-6-2)14-16-29/h6-7,11,19,21-26,28-30H,4-5,8-10,12-18,20H2,1-3H3/b11-6+,34-7-,38-37-
InChIKeyOERIZGDQDJZMSM-ZWQLVQDOSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene with MolForge

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Related Compounds

2,3-difluoro-1-pentyl-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631739
1-decyl-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 77345693
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-nonoxybenzene
CID 67739673
2,3-difluoro-1-[4-[2-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-pentylbenzene
CID 67739112
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740072
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699
1-[4-[(2Z,4Z)-4,5-difluoro-6-methylocta-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]benzene
CID 89045836
1-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740061
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene (CID 89045993) is 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene is C=C(CCCCCC)/C(F)=C(F)\C(=C/C)c1ccc(-c2ccc(C3=CCC(C4CCC(/C=C/C)CC4)CC3)c(F)c2F)cc1.
What is the InChIKey of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?
The InChIKey is OERIZGDQDJZMSM-ZWQLVQDOSA-N. The full InChI is InChI=1S/C40H48F4/c1-5-8-9-10-12-27(4)37(41)38(42)34(7-3)31-21-23-33(24-22-31)36-26-25-35(39(43)40(36)44)32-19-17-30(18-20-32)29-15-13-28(11-6-2)14-16-29/h6-7,11,19,21-26,28-30H,4-5,8-10,12-18,20H2,1-3H3/b11-6+,34-7-,38-37-.
What are the key properties of 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene?
1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene has a molecular weight of 604.82 g/mol, XLogP of 13.28, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2Z,4Z)-4,5-difluoro-6-methylidenedodeca-2,4-dien-3-yl]phenyl]-2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 89045993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).