1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene

C29H42F2O — CID 19985174

IUPAC1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCC1CCC(C2CCC(C#Cc3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H42F2O/c1-3-5-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(29(31)28(26)30)32-21-6-4-2/h19-20,22-25H,3-12,14-17,21H2,1-2H3
InChIKeyMEOMWKLMZJCGRA-UHFFFAOYSA-N
MW444.65 g/mol
LogP8.69
Rot. Bonds9

About 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene

1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene (PubChem CID 19985174) has the molecular formula C29H42F2O and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
PubChem CID19985174
Molecular FormulaC29H42F2O
Molecular Weight444.65 g/mol
Exact Mass444.32
IUPAC Name1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCC1CCC(C2CCC(C#Cc3ccc(OCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H42F2O/c1-3-5-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(29(31)28(26)30)32-21-6-4-2/h19-20,22-25H,3-12,14-17,21H2,1-2H3
InChIKeyMEOMWKLMZJCGRA-UHFFFAOYSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.65
LogP ≤ 58.69
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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Related Compounds

2,3-difluoro-1-hexoxy-4-[2-(4-hexylcyclohexyl)ethynyl]benzene
CID 19985025
1-butoxy-4-[2-(4-butylcyclohexyl)ethynyl]-2,3-difluorobenzene
CID 19984196
1-ethoxy-2,3-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983671
1-[2-(4-ethylcyclohexyl)ethynyl]-2,3-difluoro-4-pentoxybenzene
CID 19984583
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethynyl]-2,3-difluoro-4-methoxybenzene
CID 68646201
1-butoxy-2,3-difluoro-4-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzene
CID 19983746
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2,3-difluoro-1-methyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646305
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-4-propoxybenzene
CID 67865371
1-ethyl-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 68646551

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene (CID 19985174) is 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene is CCCCCC1CCC(C2CCC(C#Cc3ccc(OCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?
The InChIKey is MEOMWKLMZJCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2O/c1-3-5-7-8-22-9-14-24(15-10-22)25-16-11-23(12-17-25)13-18-26-19-20-27(29(31)28(26)30)32-21-6-4-2/h19-20,22-25H,3-12,14-17,21H2,1-2H3.
What are the key properties of 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene?
1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene has a molecular weight of 444.65 g/mol, XLogP of 8.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19985174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).