5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane

C26H38F2O3 — CID 143889490

IUPAC5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
SMILESCC.CCCCCC1CCC(c2ccc(COC3=C(F)C(F)=C(OC)CC3)cc2)CO1
InChIInChI=1S/C24H32F2O3.C2H6/c1-3-4-5-6-20-12-11-19(16-28-20)18-9-7-17(8-10-18)15-29-22-14-13-21(27-2)23(25)24(22)26;1-2/h7-10,19-20H,3-6,11-16H2,1-2H3;1-2H3
InChIKeyQGFXYSFEPXHVNU-UHFFFAOYSA-N
MW436.58 g/mol
LogP7.87
Rot. Bonds9

About 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane

5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane (PubChem CID 143889490) has the molecular formula C26H38F2O3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane.

Molecular Properties

Compound Name5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
PubChem CID143889490
Molecular FormulaC26H38F2O3
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC Name5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane
SMILESCC.CCCCCC1CCC(c2ccc(COC3=C(F)C(F)=C(OC)CC3)cc2)CO1
InChIInChI=1S/C24H32F2O3.C2H6/c1-3-4-5-6-20-12-11-19(16-28-20)18-9-7-17(8-10-18)15-29-22-14-13-21(27-2)23(25)24(22)26;1-2/h7-10,19-20H,3-6,11-16H2,1-2H3;1-2H3
InChIKeyQGFXYSFEPXHVNU-UHFFFAOYSA-N
XLogP7.87
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 57.87
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)oxymethyl]phenyl]-2-pentyloxane;ethane with MolForge

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Related Compounds

5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-[4-[(E)-prop-1-enyl]phenyl]oxane;propane
CID 143889573
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
2-butyl-5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]cyclohexyl]oxane;ethane
CID 143889664
2-octyl-5-(4-phenylphenyl)oxane
CID 21247738
5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
CID 21248010
4-[(3R,5S)-5-hexyloxolan-3-yl]phenol
CID 139607830
2-butyl-5-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
CID 143889254

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane?
The IUPAC name of 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane (CID 143889490) is 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane.
What is the SMILES notation for 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane?
The canonical SMILES for 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane is CC.CCCCCC1CCC(c2ccc(COC3=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)oxymethyl]phenyl]-2-pentyloxane;ethane?
The InChIKey is QGFXYSFEPXHVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O3.C2H6/c1-3-4-5-6-20-12-11-19(16-28-20)18-9-7-17(8-10-18)15-29-22-14-13-21(27-2)23(25)24(22)26;1-2/h7-10,19-20H,3-6,11-16H2,1-2H3;1-2H3.
What are the key properties of 5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane?
5-[4-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]phenyl]-2-pentyloxane;ethane has a molecular weight of 436.58 g/mol, XLogP of 7.87, 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)oxymethyl]phenyl]-2-pentyloxane;ethane is sourced from PubChem (CID 143889490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).