2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene

C36H44F2O — CID 77417347

IUPAC2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene
SMILESCCCCCc1ccc(CCC=CC2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)CC2)cc1
InChIInChI=1S/C36H44F2O/c1-3-5-6-9-27-12-14-28(15-13-27)10-7-8-11-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-25-34(39-26-4-2)36(38)35(33)37/h8,11-15,20-25,29-30H,3-7,9-10,16-19,26H2,1-2H3
InChIKeyHUBBXNFNSBDCED-UHFFFAOYSA-N
MW530.74 g/mol
LogP10.62
Rot. Bonds13

About 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene

2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene (PubChem CID 77417347) has the molecular formula C36H44F2O and a molecular weight of 530.74 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene
PubChem CID77417347
Molecular FormulaC36H44F2O
Molecular Weight530.74 g/mol
Exact Mass530.34
IUPAC Name2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene
SMILESCCCCCc1ccc(CCC=CC2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)CC2)cc1
InChIInChI=1S/C36H44F2O/c1-3-5-6-9-27-12-14-28(15-13-27)10-7-8-11-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-25-34(39-26-4-2)36(38)35(33)37/h8,11-15,20-25,29-30H,3-7,9-10,16-19,26H2,1-2H3
InChIKeyHUBBXNFNSBDCED-UHFFFAOYSA-N
XLogP10.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.74
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-hexoxy-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417292
1-ethoxy-2,3-difluoro-4-[4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-enyl]phenyl]benzene
CID 77417289
1-[2,3-difluoro-4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 77417365
1-ethoxy-2,3-difluoro-4-[4-[4-(4-methylcyclohexyl)but-3-enyl]phenyl]benzene
CID 77417109
2,3-difluoro-1-propoxy-4-[4-[4-[4-(4-propylphenyl)phenyl]but-1-enyl]cyclohexyl]benzene
CID 77417265
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-4-(4-propylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886179
2,3-difluoro-1-methoxy-4-[4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]benzene
CID 118886183
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
1-[4-[4-(4-butylphenyl)but-1-enyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 77417120
2,3-difluoro-1-propoxy-4-[4-[(E)-2-[4-(4-propylphenyl)cyclohexyl]ethenyl]cyclohexyl]benzene
CID 154607073

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene (CID 77417347) is 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene is CCCCCc1ccc(CCC=CC2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)CC2)cc1.
What is the InChIKey of 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene?
The InChIKey is HUBBXNFNSBDCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2O/c1-3-5-6-9-27-12-14-28(15-13-27)10-7-8-11-29-16-18-30(19-17-29)31-20-22-32(23-21-31)33-24-25-34(39-26-4-2)36(38)35(33)37/h8,11-15,20-25,29-30H,3-7,9-10,16-19,26H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene?
2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene has a molecular weight of 530.74 g/mol, XLogP of 10.62, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[4-[4-(4-pentylphenyl)but-1-enyl]cyclohexyl]phenyl]-4-propoxybenzene is sourced from PubChem (CID 77417347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).