1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C25H32F2O — CID 19609417

IUPAC1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H32F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h12-19H,3-11H2,1-2H3
InChIKeyDYYPQDVYNJNXDM-UHFFFAOYSA-N
MW386.53 g/mol
LogP7.88
Rot. Bonds8

About 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 19609417) has the molecular formula C25H32F2O and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID19609417
Molecular FormulaC25H32F2O
Molecular Weight386.53 g/mol
Exact Mass386.24
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H32F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h12-19H,3-11H2,1-2H3
InChIKeyDYYPQDVYNJNXDM-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 19609417) is 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is DYYPQDVYNJNXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h12-19H,3-11H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 386.53 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 19609417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).