ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene

C31H49F — CID 145066060

IUPACethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene
SMILESC=C(/C=C\CC)c1ccc(-c2ccc(C(C)CCC(C)C)cc2)c(F)c1.CC.CC.CC
InChIInChI=1S/C25H31F.3C2H6/c1-6-7-8-19(4)23-15-16-24(25(26)17-23)22-13-11-21(12-14-22)20(5)10-9-18(2)3;3*1-2/h7-8,11-18,20H,4,6,9-10H2,1-3,5H3;3*1-2H3/b8-7-;;;
InChIKeyAVMSCOQOPKTGTJ-IRYVOTIRSA-N
MW440.73 g/mol
LogP11.09
Rot. Bonds8

About ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene

ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene (PubChem CID 145066060) has the molecular formula C31H49F and a molecular weight of 440.73 g/mol. Its IUPAC name is ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene.

Molecular Properties

Compound Nameethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene
PubChem CID145066060
Molecular FormulaC31H49F
Molecular Weight440.73 g/mol
Exact Mass440.38
IUPAC Nameethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene
SMILESC=C(/C=C\CC)c1ccc(-c2ccc(C(C)CCC(C)C)cc2)c(F)c1.CC.CC.CC
InChIInChI=1S/C25H31F.3C2H6/c1-6-7-8-19(4)23-15-16-24(25(26)17-23)22-13-11-21(12-14-22)20(5)10-9-18(2)3;3*1-2/h7-8,11-18,20H,4,6,9-10H2,1-3,5H3;3*1-2H3/b8-7-;;;
InChIKeyAVMSCOQOPKTGTJ-IRYVOTIRSA-N
XLogP11.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-fluoro-4-[(3Z)-5-methylideneocta-1,3-dien-2-yl]phenyl]phenyl]methanol
CID 142370781
2,3-difluoro-4-[4-(5-methylhexan-2-yl)phenyl]phenol
CID 144843976
6-[4-(4-bromo-2-fluorophenyl)phenyl]heptan-1-ol
CID 71146463
1-[(Z)-but-1-enoxy]-2,3-difluoro-4-[4-[2-fluoro-4-(5-prop-2-enyldecan-2-yl)phenyl]phenyl]benzene
CID 89045980
3-(4-butan-2-ylphenyl)-4-fluorobenzoic acid
CID 107957661
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentan-2-ylphenyl)phenyl]phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 162555869
1-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-one
CID 146006704
1,3-difluoro-5-[4-(2-fluoro-4-pentan-2-ylphenyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 162555824
5-[4-[4-[2-[4-(1,2-difluorohexa-1,3-dienyl)phenyl]ethenyl]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123794846
3-fluoro-4-(4-prop-2-enylphenyl)benzoic acid
CID 67697446
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene?
The IUPAC name of ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene (CID 145066060) is ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene.
What is the SMILES notation for ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene?
The canonical SMILES for ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene is C=C(/C=C\CC)c1ccc(-c2ccc(C(C)CCC(C)C)cc2)c(F)c1.CC.CC.CC.
What is the InChIKey of ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene?
The InChIKey is AVMSCOQOPKTGTJ-IRYVOTIRSA-N. The full InChI is InChI=1S/C25H31F.3C2H6/c1-6-7-8-19(4)23-15-16-24(25(26)17-23)22-13-11-21(12-14-22)20(5)10-9-18(2)3;3*1-2/h7-8,11-18,20H,4,6,9-10H2,1-3,5H3;3*1-2H3/b8-7-;;;.
What are the key properties of ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene?
ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene has a molecular weight of 440.73 g/mol, XLogP of 11.09, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-4-[(3Z)-hexa-1,3-dien-2-yl]-1-[4-(5-methylhexan-2-yl)phenyl]benzene is sourced from PubChem (CID 145066060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).