1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene

C33H34F4 — CID 67731982

IUPAC1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
SMILESC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C33H34F4/c1-3-5-6-7-9-26-18-19-27(31(35)30(26)34)24-14-16-25(17-15-24)29-21-20-28(32(36)33(29)37)23-12-10-22(8-4-2)11-13-23/h4,8,12,14-22H,3,5-7,9-11,13H2,1-2H3/b8-4+
InChIKeyBBGFZWDKLGZWGX-XBXARRHUSA-N
MW506.63 g/mol
LogP10.46
Rot. Bonds9

About 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene

1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene (PubChem CID 67731982) has the molecular formula C33H34F4 and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
PubChem CID67731982
Molecular FormulaC33H34F4
Molecular Weight506.63 g/mol
Exact Mass506.26
IUPAC Name1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene
SMILESC/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CC1
InChIInChI=1S/C33H34F4/c1-3-5-6-7-9-26-18-19-27(31(35)30(26)34)24-14-16-25(17-15-24)29-21-20-28(32(36)33(29)37)23-12-10-22(8-4-2)11-13-23/h4,8,12,14-22H,3,5-7,9-11,13H2,1-2H3/b8-4+
InChIKeyBBGFZWDKLGZWGX-XBXARRHUSA-N
XLogP10.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 510.46
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'}

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonylbenzene
CID 77343709
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-hexylbenzene
CID 77343707
2,3-difluoro-1-hexyl-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethenyl]cyclohexen-1-yl]benzene
CID 76631803
1-decyl-4-[4-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]phenyl]-2,3-difluorobenzene
CID 67731943
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
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexen-1-yl]benzene
CID 67732009
1-[4-[2,3-difluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67731907
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 67731873
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-octylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740069
1-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene (CID 67731982) is 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene is C/C=C/C1CC=C(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene?
The InChIKey is BBGFZWDKLGZWGX-XBXARRHUSA-N. The full InChI is InChI=1S/C33H34F4/c1-3-5-6-7-9-26-18-19-27(31(35)30(26)34)24-14-16-25(17-15-24)29-21-20-28(32(36)33(29)37)23-12-10-22(8-4-2)11-13-23/h4,8,12,14-22H,3,5-7,9-11,13H2,1-2H3/b8-4+.
What are the key properties of 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene?
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene has a molecular weight of 506.63 g/mol, XLogP of 10.46, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 67731982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).