2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane

C33H44F4O2 — CID 88953413

IUPAC2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane
SMILESC=C(/C=C\C(=C/C)C1=CCC(C2CO2)C(F)=C1F)OCC1CCC(C2CCC(CCCCC)CC2)C(F)=C1F
InChIInChI=1S/C33H44F4O2/c1-4-6-7-8-22-10-13-24(14-11-22)27-16-15-25(30(34)31(27)35)19-38-21(3)9-12-23(5-2)26-17-18-28(29-20-39-29)33(37)32(26)36/h5,9,12,17,22,24-25,27-29H,3-4,6-8,10-11,13-16,18-20H2,1-2H3/b12-9-,23-5+
InChIKeyQUAHCKKJRHDCCP-USNRENLUSA-N
MW548.71 g/mol
LogP10.08
Rot. Bonds12

About 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane

2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane (PubChem CID 88953413) has the molecular formula C33H44F4O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane.

Molecular Properties

Compound Name2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane
PubChem CID88953413
Molecular FormulaC33H44F4O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC Name2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane
SMILESC=C(/C=C\C(=C/C)C1=CCC(C2CO2)C(F)=C1F)OCC1CCC(C2CCC(CCCCC)CC2)C(F)=C1F
InChIInChI=1S/C33H44F4O2/c1-4-6-7-8-22-10-13-24(14-11-22)27-16-15-25(30(34)31(27)35)19-38-21(3)9-12-23(5-2)26-17-18-28(29-20-39-29)33(37)32(26)36/h5,9,12,17,22,24-25,27-29H,3-4,6-8,10-11,13-16,18-20H2,1-2H3/b12-9-,23-5+
InChIKeyQUAHCKKJRHDCCP-USNRENLUSA-N
XLogP10.08
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane with MolForge

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Related Compounds

5-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-2-(4-pentylcyclohexyl)oxane
CID 143889289
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-ethenyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 58620646
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
ethane;1-(3-methylidenepent-4-enyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 145235002
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-ethoxy-2-(4-pentylcyclohexyl)oxane
CID 58620552
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934
2-[3,5-difluoro-4-(1,3,3,3-tetrafluoroprop-1-enyl)phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 123726896
2-ethenyl-5-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethenyl]oxane
CID 76840292
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane?
The IUPAC name of 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane (CID 88953413) is 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane.
What is the SMILES notation for 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane?
The canonical SMILES for 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane is C=C(/C=C\C(=C/C)C1=CCC(C2CO2)C(F)=C1F)OCC1CCC(C2CCC(CCCCC)CC2)C(F)=C1F.
What is the InChIKey of 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane?
The InChIKey is QUAHCKKJRHDCCP-USNRENLUSA-N. The full InChI is InChI=1S/C33H44F4O2/c1-4-6-7-8-22-10-13-24(14-11-22)27-16-15-25(30(34)31(27)35)19-38-21(3)9-12-23(5-2)26-17-18-28(29-20-39-29)33(37)32(26)36/h5,9,12,17,22,24-25,27-29H,3-4,6-8,10-11,13-16,18-20H2,1-2H3/b12-9-,23-5+.
What are the key properties of 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane?
2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane has a molecular weight of 548.71 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4Z)-6-[[2,3-difluoro-4-(4-pentylcyclohexyl)cyclohex-2-en-1-yl]methoxy]hepta-2,4,6-trien-3-yl]-2,3-difluorocyclohexa-2,4-dien-1-yl]oxirane is sourced from PubChem (CID 88953413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).