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

C27H32F2O — CID 58731453

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H32F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h10-11,15-16,18-20,22H,3-9,13-14H2,1-2H3
InChIKeyQMSJHOQHIGUNCV-UHFFFAOYSA-N
MW410.55 g/mol
LogP7.62
Rot. Bonds7

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

1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 58731453) has the molecular formula C27H32F2O and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID58731453
Molecular FormulaC27H32F2O
Molecular Weight410.55 g/mol
Exact Mass410.24
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1
InChIInChI=1S/C27H32F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h10-11,15-16,18-20,22H,3-9,13-14H2,1-2H3
InChIKeyQMSJHOQHIGUNCV-UHFFFAOYSA-N
XLogP7.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (CID 58731453) is 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3ccc(OCC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is QMSJHOQHIGUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2O/c1-3-5-6-7-20-8-13-22(14-9-20)23-15-10-21(11-16-23)12-17-24-18-19-25(30-4-2)27(29)26(24)28/h10-11,15-16,18-20,22H,3-9,13-14H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 410.55 g/mol, XLogP of 7.62, 7 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-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 58731453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).