1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene

C31H38F4O — CID 77470994

IUPAC1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESCC=CC1CCC(c2ccc(C3CCC(CCc4ccc(OCC)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H38F4O/c1-3-5-20-6-11-22(12-7-20)25-17-18-26(30(34)29(25)33)23-13-8-21(9-14-23)10-15-24-16-19-27(36-4-2)31(35)28(24)32/h3,5,16-23H,4,6-15H2,1-2H3
InChIKeyLWAPRKUAPXQKBG-UHFFFAOYSA-N
MW502.64 g/mol
LogP9.40
Rot. Bonds8

About 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene

1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 77470994) has the molecular formula C31H38F4O and a molecular weight of 502.64 g/mol. Its IUPAC name is 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID77470994
Molecular FormulaC31H38F4O
Molecular Weight502.64 g/mol
Exact Mass502.29
IUPAC Name1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESCC=CC1CCC(c2ccc(C3CCC(CCc4ccc(OCC)c(F)c4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C31H38F4O/c1-3-5-20-6-11-22(12-7-20)25-17-18-26(30(34)29(25)33)23-13-8-21(9-14-23)10-15-24-16-19-27(36-4-2)31(35)28(24)32/h3,5,16-23H,4,6-15H2,1-2H3
InChIKeyLWAPRKUAPXQKBG-UHFFFAOYSA-N
XLogP9.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 89430825
1-[4-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 88856303
1-[4-[4-[2-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]-4-ethoxy-2,3-difluorobenzene
CID 58453729
1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]cyclohexyl]ethyl]benzene
CID 123495077
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethyl]cyclohexyl]-2,3-difluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 58453624
1-but-3-enyl-4-[4-[4-(4-ethoxy-2,3-difluorophenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417200
4-[4-[2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluorophenyl]-2,3-difluorophenol
CID 88893763
1-butoxy-4-[4-[2-[4-(4-butoxycyclohexyl)-2,3-difluorophenyl]ethyl]cyclohexyl]-2,3-difluorobenzene
CID 89429702
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
1-[2-[2,3-difluoro-4-(4-methylcyclohexyl)phenyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 122484819
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene (CID 77470994) is 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene is CC=CC1CCC(c2ccc(C3CCC(CCc4ccc(OCC)c(F)c4F)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is LWAPRKUAPXQKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4O/c1-3-5-20-6-11-22(12-7-20)25-17-18-26(30(34)29(25)33)23-13-8-21(9-14-23)10-15-24-16-19-27(36-4-2)31(35)28(24)32/h3,5,16-23H,4,6-15H2,1-2H3.
What are the key properties of 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene?
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 502.64 g/mol, XLogP of 9.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 77470994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).