5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane

C22H28F2O3 — CID 143889689

IUPAC5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C22H28F2O3/c1-3-4-17-8-5-15(13-26-17)14-27-18-9-6-16(7-10-18)19-11-12-20(25-2)22(24)21(19)23/h3-4,6,9,15,17H,5,7-8,10-14H2,1-2H3/b4-3+
InChIKeyAFTFLDSSEHBNNP-ONEGZZNKSA-N
MW378.46 g/mol
LogP5.82
Rot. Bonds6

About 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane

5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 143889689) has the molecular formula C22H28F2O3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID143889689
Molecular FormulaC22H28F2O3
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C22H28F2O3/c1-3-4-17-8-5-15(13-26-17)14-27-18-9-6-16(7-10-18)19-11-12-20(25-2)22(24)21(19)23/h3-4,6,9,15,17H,5,7-8,10-14H2,1-2H3/b4-3+
InChIKeyAFTFLDSSEHBNNP-ONEGZZNKSA-N
XLogP5.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane with MolForge

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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
6-[4-[(4-Ethoxy-3-fluorocyclohex-2-en-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-1,2-difluoro-3-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68363124
2-(4-But-3-enylcyclohexyl)-5-[(4-ethoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)methoxy]oxane
CID 117749938
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
5-(4-Ethenylcyclohexyl)-2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)oxane
CID 121476247
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-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane (CID 143889689) is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1.
What is the InChIKey of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is AFTFLDSSEHBNNP-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H28F2O3/c1-3-4-17-8-5-15(13-26-17)14-27-18-9-6-16(7-10-18)19-11-12-20(25-2)22(24)21(19)23/h3-4,6,9,15,17H,5,7-8,10-14H2,1-2H3/b4-3+.
What are the key properties of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane?
5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 378.46 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 143889689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).