1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

C29H35F3O — CID 77469245

IUPAC1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CC1CCC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H35F3O/c1-3-5-19-6-8-21(9-7-19)24-15-16-25(29(32)28(24)31)22-12-10-20(11-13-22)23-14-17-27(33-4-2)26(30)18-23/h3,5,14-22H,4,6-13H2,1-2H3
InChIKeyVUNJORFIOCRTOV-UHFFFAOYSA-N
MW456.59 g/mol
LogP8.79
Rot. Bonds6

About 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene

1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (PubChem CID 77469245) has the molecular formula C29H35F3O and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
PubChem CID77469245
Molecular FormulaC29H35F3O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
SMILESCC=CC1CCC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)CC1
InChIInChI=1S/C29H35F3O/c1-3-5-19-6-8-21(9-7-19)24-15-16-25(29(32)28(24)31)22-12-10-20(11-13-22)23-14-17-27(33-4-2)26(30)18-23/h3,5,14-22H,4,6-13H2,1-2H3
InChIKeyVUNJORFIOCRTOV-UHFFFAOYSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 58.79
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

2-[4-[[4-[2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]cyclohexyl]methoxy]-3-fluorophenyl]oxirane
CID 88964237
1-ethoxy-2,3-difluoro-4-[4-(3-fluoro-4-prop-1-enylphenyl)cyclohexyl]benzene
CID 76658371
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene
CID 69087569
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
1-(4-butoxycyclohexyl)-4-[(E)-2-[4-(4-butoxy-3-fluorophenyl)cyclohexyl]ethenyl]-2,3-difluorobenzene
CID 89429645
1-[2-[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl]ethyl]-4-ethoxy-2,3-difluorobenzene
CID 77470994
2,3-difluoro-1-methoxy-4-(4-prop-1-enylcyclohexyl)benzene;methane
CID 158097848
3-ethoxy-1,2-difluoro-7-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]naphthalene
CID 139863075
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-[(E)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]ethenyl]pyrrolidine
CID 87651989

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The IUPAC name of 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene (CID 77469245) is 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene.
What is the SMILES notation for 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The canonical SMILES for 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is CC=CC1CCC(c2ccc(C3CCC(c4ccc(OCC)c(F)c4)CC3)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
The InChIKey is VUNJORFIOCRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O/c1-3-5-19-6-8-21(9-7-19)24-15-16-25(29(32)28(24)31)22-12-10-20(11-13-22)23-14-17-27(33-4-2)26(30)18-23/h3,5,14-22H,4,6-13H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene?
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene has a molecular weight of 456.59 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene is sourced from PubChem (CID 77469245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).