2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane

C31H48F2O2 — CID 130281457

IUPAC2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(C4=CC=C(OCC)C(F)=C(F)C4)CC3)CC2)OC1
InChIInChI=1S/C31H48F2O2/c1-3-5-6-7-22-8-18-29(35-21-22)26-15-13-24(14-16-26)23-9-11-25(12-10-23)27-17-19-30(34-4-2)31(33)28(32)20-27/h17,19,22-26,29H,3-16,18,20-21H2,1-2H3
InChIKeyDMKWXIGMYLHNOP-UHFFFAOYSA-N
MW490.72 g/mol
LogP9.38
Rot. Bonds9

About 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane

2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane (PubChem CID 130281457) has the molecular formula C31H48F2O2 and a molecular weight of 490.72 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane
PubChem CID130281457
Molecular FormulaC31H48F2O2
Molecular Weight490.72 g/mol
Exact Mass490.36
IUPAC Name2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(C4=CC=C(OCC)C(F)=C(F)C4)CC3)CC2)OC1
InChIInChI=1S/C31H48F2O2/c1-3-5-6-7-22-8-18-29(35-21-22)26-15-13-24(14-16-26)23-9-11-25(12-10-23)27-17-19-30(34-4-2)31(33)28(32)20-27/h17,19,22-26,29H,3-16,18,20-21H2,1-2H3
InChIKeyDMKWXIGMYLHNOP-UHFFFAOYSA-N
XLogP9.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.72
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
1,3-Difluoro-6-(1,1,2,3,3,3-hexafluoropropoxy)-3-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,4-diene
CID 22080241
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211
6,6-Difluoro-5-methyl-2-[4-(4-methylcyclohexyl)cyclohexyl]-2,3-dihydropyran
CID 54507333
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohex-3-en-1-yl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 54531233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane?
The IUPAC name of 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane (CID 130281457) is 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane.
What is the SMILES notation for 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane?
The canonical SMILES for 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane is CCCCCC1CCC(C2CCC(C3CCC(C4=CC=C(OCC)C(F)=C(F)C4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane?
The InChIKey is DMKWXIGMYLHNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F2O2/c1-3-5-6-7-22-8-18-29(35-21-22)26-15-13-24(14-16-26)23-9-11-25(12-10-23)27-17-19-30(34-4-2)31(33)28(32)20-27/h17,19,22-26,29H,3-16,18,20-21H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane?
2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane has a molecular weight of 490.72 g/mol, XLogP of 9.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxy-5,6-difluorocyclohepta-1,3,5-trien-1-yl)cyclohexyl]cyclohexyl]-5-pentyloxane is sourced from PubChem (CID 130281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).