1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene

C27H34F2O — CID 102290250

IUPAC1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H34F2O/c1-3-5-6-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h4,13-18,20-21H,2-3,5-12,19H2,1H3
InChIKeyOVLABQLMRWAIJB-UHFFFAOYSA-N
MW412.56 g/mol
LogP8.13
Rot. Bonds10

About 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene

1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene (PubChem CID 102290250) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
PubChem CID102290250
Molecular FormulaC27H34F2O
Molecular Weight412.56 g/mol
Exact Mass412.26
IUPAC Name1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
SMILESC=CCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)c(F)c1F
InChIInChI=1S/C27H34F2O/c1-3-5-6-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h4,13-18,20-21H,2-3,5-12,19H2,1H3
InChIKeyOVLABQLMRWAIJB-UHFFFAOYSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 58.13
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-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
1-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67740145
1-butoxy-2,3-difluoro-4-[4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 154607360
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67737935
1-ethoxy-2,3-difluoro-4-[4-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]phenyl]benzene
CID 58555455
1-[4-[4-[2-(4-but-3-enylcyclohexyl)ethyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 154607339
1-[2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethynyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 141431831
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-prop-2-enoxybenzene
CID 67730219
1-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluoro-4-prop-2-enoxybenzene
CID 134358599
2,3-difluoro-1-octoxy-4-[4-[(4-pentylcyclohexyl)oxymethyl]phenyl]benzene
CID 20665383
1-(4-but-3-enylphenyl)-2,3-difluoro-4-pentoxybenzene
CID 20621671

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene?
The IUPAC name of 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene (CID 102290250) is 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene.
What is the SMILES notation for 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene?
The canonical SMILES for 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene is C=CCOc1ccc(-c2ccc(CCC3CCC(CCCC)CC3)cc2)c(F)c1F.
What is the InChIKey of 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene?
The InChIKey is OVLABQLMRWAIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O/c1-3-5-6-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)24-17-18-25(30-19-4-2)27(29)26(24)28/h4,13-18,20-21H,2-3,5-12,19H2,1H3.
What are the key properties of 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene?
1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene has a molecular weight of 412.56 g/mol, XLogP of 8.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2,3-difluoro-4-prop-2-enoxybenzene is sourced from PubChem (CID 102290250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).