1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene

C21H28F2O — CID 76631780

IUPAC1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene
SMILESCCC=CC1CC=C(c2ccc(OCCCCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h6,8,11,13-14,16H,3-5,7,9-10,12,15H2,1-2H3
InChIKeySAPKBZOQJMZWPK-UHFFFAOYSA-N
MW334.45 g/mol
LogP6.68
Rot. Bonds8

About 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene

1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene (PubChem CID 76631780) has the molecular formula C21H28F2O and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene.

Molecular Properties

Compound Name1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene
PubChem CID76631780
Molecular FormulaC21H28F2O
Molecular Weight334.45 g/mol
Exact Mass334.21
IUPAC Name1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene
SMILESCCC=CC1CC=C(c2ccc(OCCCCC)c(F)c2F)CC1
InChIInChI=1S/C21H28F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h6,8,11,13-14,16H,3-5,7,9-10,12,15H2,1-2H3
InChIKeySAPKBZOQJMZWPK-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[3-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexen-1-yl]phenyl]phenyl]-4-heptoxybenzene
CID 67731642
2,3-difluoro-1-[4-[2-fluoro-4-(4-prop-1-enylcyclohexen-1-yl)phenyl]phenyl]-4-nonoxybenzene
CID 77343719
1-[4-[4-(4-ethenylcyclohexen-1-yl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67731617
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-4-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 67740116
1-[4-[2,3-difluoro-4-(4-nonylcyclohexen-1-yl)phenyl]phenyl]-2,3-difluoro-4-pent-2-enoxybenzene
CID 77343985
1-butoxy-4-[4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]cyclohexen-1-yl]-2,3-difluorobenzene
CID 58453700
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
1-butoxy-2,3-difluoro-4-[4-(4-hex-2-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 76631831
1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2,3-difluorobenzene
CID 168776499
1-butoxy-4-[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl]-2,3-difluorobenzene
CID 88856316
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-prop-1-enylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 77345699

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene?
The IUPAC name of 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene (CID 76631780) is 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene.
What is the SMILES notation for 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene?
The canonical SMILES for 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene is CCC=CC1CC=C(c2ccc(OCCCCC)c(F)c2F)CC1.
What is the InChIKey of 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene?
The InChIKey is SAPKBZOQJMZWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O/c1-3-5-7-15-24-19-14-13-18(20(22)21(19)23)17-11-9-16(10-12-17)8-6-4-2/h6,8,11,13-14,16H,3-5,7,9-10,12,15H2,1-2H3.
What are the key properties of 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene?
1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene has a molecular weight of 334.45 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-1-enylcyclohexen-1-yl)-2,3-difluoro-4-pentoxybenzene is sourced from PubChem (CID 76631780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).