2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene

C26H28F2O2S — CID 140923450

IUPAC2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene
SMILESCCCC1CC=C(c2ccc(C(F)(F)Oc3cc4ccc(OCC)cc4s3)cc2)CC1
InChIInChI=1S/C26H28F2O2S/c1-3-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)26(27,28)30-25-16-21-12-15-23(29-4-2)17-24(21)31-25/h8,10-18H,3-7,9H2,1-2H3
InChIKeyHHCKKRRMMASFQN-UHFFFAOYSA-N
MW442.57 g/mol
LogP8.41
Rot. Bonds8

About 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene

2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene (PubChem CID 140923450) has the molecular formula C26H28F2O2S and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene.

Molecular Properties

Compound Name2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene
PubChem CID140923450
Molecular FormulaC26H28F2O2S
Molecular Weight442.57 g/mol
Exact Mass442.18
IUPAC Name2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene
SMILESCCCC1CC=C(c2ccc(C(F)(F)Oc3cc4ccc(OCC)cc4s3)cc2)CC1
InChIInChI=1S/C26H28F2O2S/c1-3-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)26(27,28)30-25-16-21-12-15-23(29-4-2)17-24(21)31-25/h8,10-18H,3-7,9H2,1-2H3
InChIKeyHHCKKRRMMASFQN-UHFFFAOYSA-N
XLogP8.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene with MolForge

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Related Compounds

6-ethoxy-2-[2-(4-propylcyclohexyl)ethyl]-1-benzothiophene
CID 140923464
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
2-chloro-1-ethoxy-3-fluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 59257225
6-ethoxy-2-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1-benzothiophene
CID 140923390
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
CID 59489020
6-ethoxy-2-[(E)-2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethenyl]-1-benzothiophene
CID 140923484
2-hexyl-6-(4-propylcyclohexen-1-yl)naphthalene
CID 20500630
2-(4-heptylcyclohexen-1-yl)-6-methoxynaphthalene
CID 20500113
2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 142297541
1-(4-methylcyclohexyl)-4-(4-propylcyclohexen-1-yl)benzene
CID 20538302

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene?
The IUPAC name of 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene (CID 140923450) is 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene.
What is the SMILES notation for 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene?
The canonical SMILES for 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene is CCCC1CC=C(c2ccc(C(F)(F)Oc3cc4ccc(OCC)cc4s3)cc2)CC1.
What is the InChIKey of 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene?
The InChIKey is HHCKKRRMMASFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O2S/c1-3-5-18-6-8-19(9-7-18)20-10-13-22(14-11-20)26(27,28)30-25-16-21-12-15-23(29-4-2)17-24(21)31-25/h8,10-18H,3-7,9H2,1-2H3.
What are the key properties of 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene?
2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene has a molecular weight of 442.57 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene is sourced from PubChem (CID 140923450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).