5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane

C24H34F2O3 — CID 143889426

IUPAC5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane
SMILESCCCCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C24H34F2O3/c1-3-4-5-6-19-11-12-20(16-29-19)28-15-17-7-9-18(10-8-17)21-13-14-22(27-2)24(26)23(21)25/h7,9,19-20H,3-6,8,10-16H2,1-2H3
InChIKeyMKLFOJJLCCDMHJ-UHFFFAOYSA-N
MW408.53 g/mol
LogP6.62
Rot. Bonds9

About 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane

5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane (PubChem CID 143889426) has the molecular formula C24H34F2O3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane.

Molecular Properties

Compound Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane
PubChem CID143889426
Molecular FormulaC24H34F2O3
Molecular Weight408.53 g/mol
Exact Mass408.25
IUPAC Name5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane
SMILESCCCCCC1CCC(OCC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)CO1
InChIInChI=1S/C24H34F2O3/c1-3-4-5-6-19-11-12-20(16-29-19)28-15-17-7-9-18(10-8-17)21-13-14-22(27-2)24(26)23(21)25/h7,9,19-20H,3-6,8,10-16H2,1-2H3
InChIKeyMKLFOJJLCCDMHJ-UHFFFAOYSA-N
XLogP6.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane with MolForge

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Related Compounds

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-pentyloxane
CID 143889248
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethenyloxane
CID 143889307
2-(4-ethenylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889343
5-Butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889568
5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-2-ethyloxane
CID 143889593
5-[5-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)-2-methylhexoxy]-2-ethenyloxane
CID 143889667
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410
2-But-3-enyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]oxane
CID 143889239
2-(4-but-3-enylcyclohexyl)-5-[(2Z,4Z)-2-ethyl-3,4-difluoro-5-methoxyhexa-2,4-dienoxy]oxane
CID 143889256
5-[[4-(2,3-Difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-ethyloxane
CID 143889297
2-butyl-5-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]oxane
CID 143889465

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]methoxy]-2-pentyloxane?
The IUPAC name of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane (CID 143889426) is 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane.
What is the SMILES notation for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane?
The canonical SMILES for 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane is CCCCCC1CCC(OCC2=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]methoxy]-2-pentyloxane?
The InChIKey is MKLFOJJLCCDMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F2O3/c1-3-4-5-6-19-11-12-20(16-29-19)28-15-17-7-9-18(10-8-17)21-13-14-22(27-2)24(26)23(21)25/h7,9,19-20H,3-6,8,10-16H2,1-2H3.
What are the key properties of 5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane?
5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]methoxy]-2-pentyloxane has a molecular weight of 408.53 g/mol, XLogP of 6.62, 9 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]methoxy]-2-pentyloxane is sourced from PubChem (CID 143889426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).