4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C26H38F2O — CID 173390288

IUPAC4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC=CCCc1c(C2CCC(C3CCC(CCC)CC3)CC2)cc(OC)c(F)c1F
InChIInChI=1S/C26H38F2O/c1-4-6-8-22-23(17-24(29-3)26(28)25(22)27)21-15-13-20(14-16-21)19-11-9-18(7-5-2)10-12-19/h4,17-21H,1,5-16H2,2-3H3
InChIKeyAYZCQZUZCCBFGA-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.97
Rot. Bonds8

About 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 173390288) has the molecular formula C26H38F2O and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID173390288
Molecular FormulaC26H38F2O
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC=CCCc1c(C2CCC(C3CCC(CCC)CC3)CC2)cc(OC)c(F)c1F
InChIInChI=1S/C26H38F2O/c1-4-6-8-22-23(17-24(29-3)26(28)25(22)27)21-15-13-20(14-16-21)19-11-9-18(7-5-2)10-12-19/h4,17-21H,1,5-16H2,2-3H3
InChIKeyAYZCQZUZCCBFGA-UHFFFAOYSA-N
XLogP7.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.97
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

2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
CID 88609734
2-fluoro-1,3-dimethoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 21263652
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
1-(4-butylcyclohexyl)-3,4-difluoro-5-methoxy-2-(methoxymethyl)benzene
CID 161479920
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
2,3-difluoro-1-methoxy-4-[4-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 118967051
2,3-difluoro-1-pent-1-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 123247924
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
2,3-difluoro-1-methoxy-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]benzene
CID 20783054
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
1-but-3-enyl-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexene
CID 21464605
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 173390288) is 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is C=CCCc1c(C2CCC(C3CCC(CCC)CC3)CC2)cc(OC)c(F)c1F.
What is the InChIKey of 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is AYZCQZUZCCBFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2O/c1-4-6-8-22-23(17-24(29-3)26(28)25(22)27)21-15-13-20(14-16-21)19-11-9-18(7-5-2)10-12-19/h4,17-21H,1,5-16H2,2-3H3.
What are the key properties of 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 404.59 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2,3-difluoro-1-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 173390288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).