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

C24H40F2O3 — CID 143889260

IUPAC2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
SMILESCCCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C24H40F2O3/c1-5-6-7-8-19-11-12-20(29-15-19)16-28-18(3)10-9-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3
InChIKeyZLMGJCJWQLFKCV-UHFFFAOYSA-N
MW414.58 g/mol
LogP7.03
Rot. Bonds12

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

2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane (PubChem CID 143889260) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
PubChem CID143889260
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane
SMILESCCCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1
InChIInChI=1S/C24H40F2O3/c1-5-6-7-8-19-11-12-20(29-15-19)16-28-18(3)10-9-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3
InChIKeyZLMGJCJWQLFKCV-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,8-difluoro-2,5,6-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 90128196
5-[[4-(4-Butoxy-2,3-difluorocyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]-2-propyloxane
CID 117749921
2-Butyl-5-[[4-(2,3-difluoro-6-methyl-4-propoxycyclohexa-1,3-dien-1-yl)cyclohexyl]oxymethyl]oxane
CID 117749948
(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
8-fluoro-2,6,7-trimethyl-3,4,4a,5-tetrahydro-2H-chromene
CID 124005308
5-(4-Ethoxy-5,6-difluorocyclohexa-1,3-dien-1-yl)-2-(4-propylcyclohexyl)oxane
CID 137398085
2-butyl-5-(4-pentylcyclohexyl)-6-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 140011575
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-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-2-propyloxane
CID 143889241
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
2-[[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-5-methyldeca-6,8-dien-2-yl]oxymethyl]-5-[(E)-prop-1-enyl]oxane
CID 143889250

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane?
The IUPAC name of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane (CID 143889260) is 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane.
What is the SMILES notation for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane?
The canonical SMILES for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane is CCCCCC1CCC(COC(C)CCC(C)C2=C(F)C(F)=C(OC)CC2)OC1.
What is the InChIKey of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane?
The InChIKey is ZLMGJCJWQLFKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-5-6-7-8-19-11-12-20(29-15-19)16-28-18(3)10-9-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3.
What are the key properties of 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane?
2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane has a molecular weight of 414.58 g/mol, XLogP of 7.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)hexan-2-yloxymethyl]-5-pentyloxane is sourced from PubChem (CID 143889260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).