1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene

C52H64F2O — CID 67863597

IUPAC1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene
SMILESCCCCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(F)cc3)cc2)C2CCC(CCCCC)CC2)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C52H64F2O/c1-3-5-7-9-39-11-15-45(16-12-39)51(47-23-19-41(20-24-47)43-27-31-49(53)32-28-43)35-37-55-38-36-52(46-17-13-40(14-18-46)10-8-6-4-2)48-25-21-42(22-26-48)44-29-33-50(54)34-30-44/h19-36,39-40,45-46H,3-18,37-38H2,1-2H3
InChIKeySITNLCWITGXLLC-UHFFFAOYSA-N
MW743.08 g/mol
LogP15.56
Rot. Bonds18

About 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene

1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene (PubChem CID 67863597) has the molecular formula C52H64F2O and a molecular weight of 743.08 g/mol. Its IUPAC name is 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene
PubChem CID67863597
Molecular FormulaC52H64F2O
Molecular Weight743.08 g/mol
Exact Mass742.49
IUPAC Name1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene
SMILESCCCCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(F)cc3)cc2)C2CCC(CCCCC)CC2)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C52H64F2O/c1-3-5-7-9-39-11-15-45(16-12-39)51(47-23-19-41(20-24-47)43-27-31-49(53)32-28-43)35-37-55-38-36-52(46-17-13-40(14-18-46)10-8-6-4-2)48-25-21-42(22-26-48)44-29-33-50(54)34-30-44/h19-36,39-40,45-46H,3-18,37-38H2,1-2H3
InChIKeySITNLCWITGXLLC-UHFFFAOYSA-N
XLogP15.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.08
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene with MolForge

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Related Compounds

4-[3-[3-(3,4-difluorophenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]-1,2-difluorobenzene
CID 67863612
1-(4-heptylcyclohexyl)-4-[3-[3-[4-(4-heptylcyclohexyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
CID 173360498
1-pentoxy-4-[3-[3-(4-pentoxyphenyl)-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]benzene
CID 67863522
4-[4-[3-[3-[4-(4-cyanophenyl)phenyl]-3-(4-propylcyclohexyl)prop-2-enoxy]-1-(4-propylcyclohexyl)prop-1-enyl]phenyl]benzonitrile
CID 67863775
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
1-bromo-4-[3-[3-(4-bromophenyl)-3-cyclopropylprop-2-enoxy]-1-cyclopropylprop-1-enyl]benzene
CID 141494088
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene?
The IUPAC name of 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene (CID 67863597) is 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene.
What is the SMILES notation for 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene?
The canonical SMILES for 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene is CCCCCC1CCC(C(=CCOCC=C(c2ccc(-c3ccc(F)cc3)cc2)C2CCC(CCCCC)CC2)c2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene?
The InChIKey is SITNLCWITGXLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64F2O/c1-3-5-7-9-39-11-15-45(16-12-39)51(47-23-19-41(20-24-47)43-27-31-49(53)32-28-43)35-37-55-38-36-52(46-17-13-40(14-18-46)10-8-6-4-2)48-25-21-42(22-26-48)44-29-33-50(54)34-30-44/h19-36,39-40,45-46H,3-18,37-38H2,1-2H3.
What are the key properties of 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene?
1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene has a molecular weight of 743.08 g/mol, XLogP of 15.56, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[3-[3-[4-(4-fluorophenyl)phenyl]-3-(4-pentylcyclohexyl)prop-2-enoxy]-1-(4-pentylcyclohexyl)prop-1-enyl]phenyl]benzene is sourced from PubChem (CID 67863597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).