1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene

C25H28F2O — CID 67865390

IUPAC1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3
InChIKeyXUAJWULTKSHJKF-UHFFFAOYSA-N
MW382.49 g/mol
LogP6.84
Rot. Bonds5

About 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene

1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene (PubChem CID 67865390) has the molecular formula C25H28F2O and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
PubChem CID67865390
Molecular FormulaC25H28F2O
Molecular Weight382.49 g/mol
Exact Mass382.21
IUPAC Name1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3ccc(OC)c(F)c3F)cc2)CC1
InChIInChI=1S/C25H28F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3
InChIKeyXUAJWULTKSHJKF-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67865166
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
2-but-3-enyl-6-[4-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867423
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)benzoate
CID 19103692
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene (CID 67865390) is 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene is CCCCC1CCC(c2ccc(C#Cc3ccc(OC)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
The InChIKey is XUAJWULTKSHJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O/c1-3-4-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-2)25(27)24(22)26/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene?
1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene has a molecular weight of 382.49 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 67865390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).