1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene

C31H46ClFO — CID 59256978

IUPAC1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
SMILESCCCCOc1ccc(C2=CCC(C3CCC(C4CCC(CCC)CC4)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C31H46ClFO/c1-3-5-21-34-29-20-19-28(31(33)30(29)32)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(6-4-2)8-10-23/h17,19-20,22-26H,3-16,18,21H2,1-2H3
InChIKeyAIPMIPLFRLSGDF-UHFFFAOYSA-N
MW489.16 g/mol
LogP10.25
Rot. Bonds9

About 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene

1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene (PubChem CID 59256978) has the molecular formula C31H46ClFO and a molecular weight of 489.16 g/mol. Its IUPAC name is 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
PubChem CID59256978
Molecular FormulaC31H46ClFO
Molecular Weight489.16 g/mol
Exact Mass488.32
IUPAC Name1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
SMILESCCCCOc1ccc(C2=CCC(C3CCC(C4CCC(CCC)CC4)CC3)CC2)c(F)c1Cl
InChIInChI=1S/C31H46ClFO/c1-3-5-21-34-29-20-19-28(31(33)30(29)32)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(6-4-2)8-10-23/h17,19-20,22-26H,3-16,18,21H2,1-2H3
InChIKeyAIPMIPLFRLSGDF-UHFFFAOYSA-N
XLogP10.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.16
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-[4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-3-chloro-4-ethoxy-2-fluorobenzene
CID 59256952
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-butoxy-2,3-difluoro-4-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene;trans-(2S,5R)-2-(4-butoxy-2,3-difluorophenyl)-5-(4-propylcyclohexyl)cyclohexan-1-ol
CID 162034019
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631831
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862
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-hexylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pent-4-enoxybenzene
CID 67740320

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene (CID 59256978) is 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene is CCCCOc1ccc(C2=CCC(C3CCC(C4CCC(CCC)CC4)CC3)CC2)c(F)c1Cl.
What is the InChIKey of 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene?
The InChIKey is AIPMIPLFRLSGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClFO/c1-3-5-21-34-29-20-19-28(31(33)30(29)32)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(6-4-2)8-10-23/h17,19-20,22-26H,3-16,18,21H2,1-2H3.
What are the key properties of 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene?
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene has a molecular weight of 489.16 g/mol, XLogP of 10.25, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 59256978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).