2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene

C24H40F2O3 — CID 143889237

IUPAC2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-6-7-8-19-9-11-20(12-10-19)16-29-18(3)28-15-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3
InChIKeyDRSBXQQAAVXASU-UHFFFAOYSA-N
MW414.58 g/mol
LogP7.23
Rot. Bonds12

About 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene

2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene (PubChem CID 143889237) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene
PubChem CID143889237
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C24H40F2O3/c1-5-6-7-8-19-9-11-20(12-10-19)16-29-18(3)28-15-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3
InChIKeyDRSBXQQAAVXASU-UHFFFAOYSA-N
XLogP7.23
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 ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene (CID 143889237) is 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene is CCCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene?
The InChIKey is DRSBXQQAAVXASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2O3/c1-5-6-7-8-19-9-11-20(12-10-19)16-29-18(3)28-15-17(2)21-13-14-22(27-4)24(26)23(21)25/h17-20H,5-16H2,1-4H3.
What are the key properties of 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene?
2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene has a molecular weight of 414.58 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methoxy-4-[1-[1-[(4-pentylcyclohexyl)methoxy]ethoxy]propan-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143889237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).