5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane

C22H30F2O3 — CID 143889400

IUPAC5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane
SMILESC=CC1CCC(CO/C(=C/C=C(\C)C2=C(F)C(F)=C(OC)CC2)CC)CO1
InChIInChI=1S/C22H30F2O3/c1-5-17(26-13-16-8-10-18(6-2)27-14-16)9-7-15(3)19-11-12-20(25-4)22(24)21(19)23/h6-7,9,16,18H,2,5,8,10-14H2,1,3-4H3/b15-7+,17-9+
InChIKeyCFTZTPUWFLGZLB-SYLMQLBKSA-N
MW380.48 g/mol
LogP6.07
Rot. Bonds8

About 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane

5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane (PubChem CID 143889400) has the molecular formula C22H30F2O3 and a molecular weight of 380.48 g/mol. Its IUPAC name is 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane
PubChem CID143889400
Molecular FormulaC22H30F2O3
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane
SMILESC=CC1CCC(CO/C(=C/C=C(\C)C2=C(F)C(F)=C(OC)CC2)CC)CO1
InChIInChI=1S/C22H30F2O3/c1-5-17(26-13-16-8-10-18(6-2)27-14-16)9-7-15(3)19-11-12-20(25-4)22(24)21(19)23/h6-7,9,16,18H,2,5,8,10-14H2,1,3-4H3/b15-7+,17-9+
InChIKeyCFTZTPUWFLGZLB-SYLMQLBKSA-N
XLogP6.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene
CID 68363112
5-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxy-difluoromethyl]-2-propyloxane
CID 121476212
5-[(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxymethyl]-2-propyloxane
CID 121476216
4-(8-Fluoro-6-methyl-5-methylidenenona-1,3-dien-4-yl)oxyoxane
CID 123801205
2-Methyl-5-[(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]oxane
CID 137537754
5-[Difluoro-(5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-dien-1-yl)oxymethyl]-2-methyloxane
CID 137537756
5-[difluoro-[(3E,7Z,11Z)-4,11,12-trifluoro-13-methoxy-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]oxymethyl]-2-methyloxane
CID 143772901
2-Butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254
2-ethenyl-5-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]oxane
CID 143889269
2-butyl-5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889272
2-but-3-enyl-5-[[(3E,5E,7Z,9Z)-7-ethyl-8,9-difluoro-10-methoxy-6-methylundeca-3,5,7,9-tetraen-3-yl]oxymethyl]oxane
CID 143889312
5-[[4-[(3Z,5Z)-4,5-difluoro-6-methoxyhepta-3,5-dien-3-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-2-ethenyloxane
CID 143889335

Frequently Asked Questions

What is the IUPAC name of 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane?
The IUPAC name of 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane (CID 143889400) is 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane.
What is the SMILES notation for 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane?
The canonical SMILES for 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane is C=CC1CCC(CO/C(=C/C=C(\C)C2=C(F)C(F)=C(OC)CC2)CC)CO1.
What is the InChIKey of 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane?
The InChIKey is CFTZTPUWFLGZLB-SYLMQLBKSA-N. The full InChI is InChI=1S/C22H30F2O3/c1-5-17(26-13-16-8-10-18(6-2)27-14-16)9-7-15(3)19-11-12-20(25-4)22(24)21(19)23/h6-7,9,16,18H,2,5,8,10-14H2,1,3-4H3/b15-7+,17-9+.
What are the key properties of 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane?
5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane has a molecular weight of 380.48 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3E,5E)-6-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hepta-3,5-dien-3-yl]oxymethyl]-2-ethenyloxane is sourced from PubChem (CID 143889400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).