2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene

C33H48F2O — CID 76631862

IUPAC2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
SMILESCC=CCCCC1CCC(C2CCC(C3CC=C(c4ccc(OCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H48F2O/c1-3-5-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-22-31(36-23-4-2)33(35)32(30)34/h3,5,19,21-22,24-28H,4,6-18,20,23H2,1-2H3
InChIKeyPQOHDVMEAVWUCB-UHFFFAOYSA-N
MW498.74 g/mol
LogP10.30
Rot. Bonds10

About 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene

2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene (PubChem CID 76631862) has the molecular formula C33H48F2O and a molecular weight of 498.74 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
PubChem CID76631862
Molecular FormulaC33H48F2O
Molecular Weight498.74 g/mol
Exact Mass498.37
IUPAC Name2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
SMILESCC=CCCCC1CCC(C2CCC(C3CC=C(c4ccc(OCCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C33H48F2O/c1-3-5-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-22-31(36-23-4-2)33(35)32(30)34/h3,5,19,21-22,24-28H,4,6-18,20,23H2,1-2H3
InChIKeyPQOHDVMEAVWUCB-UHFFFAOYSA-N
XLogP10.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 510.30
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

1-[4-[2,3-difluoro-4-[4-(4-octylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-[(Z)-pent-3-enoxy]benzene
CID 67740337
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-propoxybenzene
CID 77345719
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631831
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 77345723
2,3-difluoro-1-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-hexoxybenzene
CID 67739701
1-[4-[2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene (CID 76631862) is 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene is CC=CCCCC1CCC(C2CCC(C3CC=C(c4ccc(OCCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene?
The InChIKey is PQOHDVMEAVWUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48F2O/c1-3-5-6-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-22-31(36-23-4-2)33(35)32(30)34/h3,5,19,21-22,24-28H,4,6-18,20,23H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene?
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene has a molecular weight of 498.74 g/mol, XLogP of 10.30, 10 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-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene is sourced from PubChem (CID 76631862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).