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

C50H74F4O3 — CID 162034019

IUPAC1-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
SMILESCCCCOc1ccc(C2=CC[C@H](C3CCC(CCC)CC3)CC2)c(F)c1F.CCCCOc1ccc([C@@H]2CC[C@@H](C3CCC(CCC)CC3)CC2O)c(F)c1F
InChIInChI=1S/C25H38F2O2.C25H36F2O/c1-3-5-15-29-23-14-13-21(24(26)25(23)27)20-12-11-19(16-22(20)28)18-9-7-17(6-4-2)8-10-18;1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h13-14,17-20,22,28H,3-12,15-16H2,1-2H3;13,15-16,18-20H,3-12,14,17H2,1-2H3/t17?,18?,19-,20+,22?;18?,19?,20-/m10/s1
InChIKeyYWKDYXNAZCXENH-YDJHBMIWSA-N
MW799.13 g/mol
LogP14.93
Rot. Bonds16

About 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

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 (PubChem CID 162034019) has the molecular formula C50H74F4O3 and a molecular weight of 799.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162034019
Molecular FormulaC50H74F4O3
Molecular Weight799.13 g/mol
Exact Mass798.56
IUPAC Name1-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
SMILESCCCCOc1ccc(C2=CC[C@H](C3CCC(CCC)CC3)CC2)c(F)c1F.CCCCOc1ccc([C@@H]2CC[C@@H](C3CCC(CCC)CC3)CC2O)c(F)c1F
InChIInChI=1S/C25H38F2O2.C25H36F2O/c1-3-5-15-29-23-14-13-21(24(26)25(23)27)20-12-11-19(16-22(20)28)18-9-7-17(6-4-2)8-10-18;1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h13-14,17-20,22,28H,3-12,15-16H2,1-2H3;13,15-16,18-20H,3-12,14,17H2,1-2H3/t17?,18?,19-,20+,22?;18?,19?,20-/m10/s1
InChIKeyYWKDYXNAZCXENH-YDJHBMIWSA-N
XLogP14.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.13
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
1-[4-[2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67739921
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631831
2,3-difluoro-1-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 175685847
2-[[4-(4-butoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967561
2,3-difluoro-1-[4-[4-(4-hex-4-enylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propoxybenzene
CID 76631862
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 67739856
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-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenoxy]butyl-[3-[dimethyl(3-methylpentyl)silyl]propyl]-dimethylsilane
CID 69029811
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1ccc(C2=CC[C@H](C3CCC(CCC)CC3)CC2)c(F)c1F.CCCCOc1ccc([C@@H]2CC[C@@H](C3CCC(CCC)CC3)CC2O)c(F)c1F.
What is the InChIKey of 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?
The InChIKey is YWKDYXNAZCXENH-YDJHBMIWSA-N. The full InChI is InChI=1S/C25H38F2O2.C25H36F2O/c1-3-5-15-29-23-14-13-21(24(26)25(23)27)20-12-11-19(16-22(20)28)18-9-7-17(6-4-2)8-10-18;1-3-5-17-28-23-16-15-22(24(26)25(23)27)21-13-11-20(12-14-21)19-9-7-18(6-4-2)8-10-19/h13-14,17-20,22,28H,3-12,15-16H2,1-2H3;13,15-16,18-20H,3-12,14,17H2,1-2H3/t17?,18?,19-,20+,22?;18?,19?,20-/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 799.13 g/mol, XLogP of 14.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162034019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).