1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene

C24H27F3O — CID 20621656

IUPAC1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2F)CC1
InChIInChI=1S/C24H27F3O/c1-3-5-6-16-7-9-17(10-8-16)19-12-11-18(15-21(19)25)20-13-14-22(28-4-2)24(27)23(20)26/h5-6,11-17H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyRFDQSVYEZHAQMB-AATRIKPKSA-N
MW388.47 g/mol
LogP7.41
Rot. Bonds6

About 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 20621656) has the molecular formula C24H27F3O and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID20621656
Molecular FormulaC24H27F3O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
SMILESCC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2F)CC1
InChIInChI=1S/C24H27F3O/c1-3-5-6-16-7-9-17(10-8-16)19-12-11-18(15-21(19)25)20-13-14-22(28-4-2)24(27)23(20)26/h5-6,11-17H,3-4,7-10H2,1-2H3/b6-5+
InChIKeyRFDQSVYEZHAQMB-AATRIKPKSA-N
XLogP7.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 57.41
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-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[2,3-difluoro-4-[4-(3-fluoroprop-1-enyl)cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123960892
1-[4-(4-cyclohexyl-3-fluorophenyl)phenyl]-4-ethoxy-2,3-difluorobenzene
CID 159997801
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730403
2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]-4-methoxybenzene
CID 67730409
2,3-difluoro-1-[4-[3-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]phenyl]-4-methoxybenzene
CID 77343518
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67737891
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
1-[2,3-difluoro-4-[4-[4-(4-fluorobut-1-enyl)cyclohexyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 123727793
1-[2,3-difluoro-4-[4-[(Z)-12-fluorododec-1-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118316648
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene (CID 20621656) is 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene is CC/C=C/C1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2F)CC1.
What is the InChIKey of 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is RFDQSVYEZHAQMB-AATRIKPKSA-N. The full InChI is InChI=1S/C24H27F3O/c1-3-5-6-16-7-9-17(10-8-16)19-12-11-18(15-21(19)25)20-13-14-22(28-4-2)24(27)23(20)26/h5-6,11-17H,3-4,7-10H2,1-2H3/b6-5+.
What are the key properties of 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 388.47 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-but-1-enyl]cyclohexyl]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 20621656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).