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

C23H32F2O3 — CID 143889568

IUPAC5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
SMILESCCCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C23H32F2O3/c1-3-4-5-16-6-9-19(27-14-16)15-28-18-10-7-17(8-11-18)20-12-13-21(26-2)23(25)22(20)24/h7,10,16,19H,3-6,8-9,11-15H2,1-2H3
InChIKeyKXUFGRPIOSZVRU-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.44
Rot. Bonds8

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

5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (PubChem CID 143889568) has the molecular formula C23H32F2O3 and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
PubChem CID143889568
Molecular FormulaC23H32F2O3
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC Name5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane
SMILESCCCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)OC1
InChIInChI=1S/C23H32F2O3/c1-3-4-5-16-6-9-19(27-14-16)15-28-18-10-7-17(8-11-18)20-12-13-21(26-2)23(25)22(20)24/h7,10,16,19H,3-6,8-9,11-15H2,1-2H3
InChIKeyKXUFGRPIOSZVRU-UHFFFAOYSA-N
XLogP6.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(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
5-Propyl-2-[4-(5,5,6,6-tetrafluoro-4-propylcyclohexa-1,3-dien-1-yl)cyclohexyl]oxane
CID 121476255
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
(6E)-3-(4,7-dimethyldecan-3-yloxy)-6-(2-ethoxyprop-2-enylidene)-1,2-difluoro-4-methyl-5-methylidenecyclohexa-1,3-diene
CID 143810784
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
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 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The IUPAC name of 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane (CID 143889568) is 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane.
What is the SMILES notation for 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The canonical SMILES for 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is CCCCC1CCC(COC2=CC=C(C3=C(F)C(F)=C(OC)CC3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
The InChIKey is KXUFGRPIOSZVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2O3/c1-3-4-5-16-6-9-19(27-14-16)15-28-18-10-7-17(8-11-18)20-12-13-21(26-2)23(25)22(20)24/h7,10,16,19H,3-6,8-9,11-15H2,1-2H3.
What are the key properties of 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane?
5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane has a molecular weight of 394.50 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[[4-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]oxymethyl]oxane is sourced from PubChem (CID 143889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).