2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane

C23H34F2O3 — CID 143889224

IUPAC2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
SMILESCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C23H34F2O3/c1-5-7-17-8-11-20(27-14-17)15-28-19-12-9-18(10-13-19)21(6-2)23(25)22(24)16(3)26-4/h9,12,17,20H,5-8,10-11,13-15H2,1-4H3/b22-16-,23-21-
InChIKeyOCTGXLPZXCRTBJ-KBBIYGCZSA-N
MW396.52 g/mol
LogP6.68
Rot. Bonds9

About 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane

2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane (PubChem CID 143889224) has the molecular formula C23H34F2O3 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
PubChem CID143889224
Molecular FormulaC23H34F2O3
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane
SMILESCCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1
InChIInChI=1S/C23H34F2O3/c1-5-7-17-8-11-20(27-14-17)15-28-19-12-9-18(10-13-19)21(6-2)23(25)22(24)16(3)26-4/h9,12,17,20H,5-8,10-11,13-15H2,1-4H3/b22-16-,23-21-
InChIKeyOCTGXLPZXCRTBJ-KBBIYGCZSA-N
XLogP6.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane with MolForge

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Related Compounds

4-[4-(4-Ethyl-2-fluoro-7-methyldecoxy)-5,6-difluorocyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-ol
CID 88552972
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
CID 121476191
2-(4-But-3-enylcyclohexyl)-5-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476258
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-pentylcyclohexyl)oxane
CID 121476292
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
CID 121478627
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
5-Cyclohexyl-2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]oxane
CID 137537687
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-methyloxane
CID 137537813
1-Butoxy-5,6-difluoro-4-[(4-propylcyclohexyl)methoxy]cyclohexa-1,3-diene
CID 142342619
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
5-butyl-2-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889244

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane?
The IUPAC name of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane (CID 143889224) is 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane.
What is the SMILES notation for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane?
The canonical SMILES for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane is CCCC1CCC(COC2=CC=C(/C(CC)=C(F)/C(F)=C(\C)OC)CC2)OC1.
What is the InChIKey of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane?
The InChIKey is OCTGXLPZXCRTBJ-KBBIYGCZSA-N. The full InChI is InChI=1S/C23H34F2O3/c1-5-7-17-8-11-20(27-14-17)15-28-19-12-9-18(10-13-19)21(6-2)23(25)22(24)16(3)26-4/h9,12,17,20H,5-8,10-11,13-15H2,1-4H3/b22-16-,23-21-.
What are the key properties of 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane?
2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane has a molecular weight of 396.52 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-5-propyloxane is sourced from PubChem (CID 143889224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).