2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole

C25H26F2N2O2 — CID 169235840

IUPAC2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESC=C/C=C(/OCC1=C(CC)CC=C(c2nnc(C(F)F)o2)C=C1)C(=C)C1=CC=CCC1
InChIInChI=1S/C25H26F2N2O2/c1-4-9-22(17(3)19-10-7-6-8-11-19)30-16-21-15-14-20(13-12-18(21)5-2)24-28-29-25(31-24)23(26)27/h4,6-7,9-10,13-15,23H,1,3,5,8,11-12,16H2,2H3/b22-9+
InChIKeyPHEIWRFNCWQJFT-LSFURLLWSA-N
MW424.49 g/mol
LogP6.98
Rot. Bonds9

About 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole

2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole (PubChem CID 169235840) has the molecular formula C25H26F2N2O2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
PubChem CID169235840
Molecular FormulaC25H26F2N2O2
Molecular Weight424.49 g/mol
Exact Mass424.20
IUPAC Name2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole
SMILESC=C/C=C(/OCC1=C(CC)CC=C(c2nnc(C(F)F)o2)C=C1)C(=C)C1=CC=CCC1
InChIInChI=1S/C25H26F2N2O2/c1-4-9-22(17(3)19-10-7-6-8-11-19)30-16-21-15-14-20(13-12-18(21)5-2)24-28-29-25(31-24)23(26)27/h4,6-7,9-10,13-15,23H,1,3,5,8,11-12,16H2,2H3/b22-9+
InChIKeyPHEIWRFNCWQJFT-LSFURLLWSA-N
XLogP6.98
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole (CID 169235840) is 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole is C=C/C=C(/OCC1=C(CC)CC=C(c2nnc(C(F)F)o2)C=C1)C(=C)C1=CC=CCC1.
What is the InChIKey of 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole?
The InChIKey is PHEIWRFNCWQJFT-LSFURLLWSA-N. The full InChI is InChI=1S/C25H26F2N2O2/c1-4-9-22(17(3)19-10-7-6-8-11-19)30-16-21-15-14-20(13-12-18(21)5-2)24-28-29-25(31-24)23(26)27/h4,6-7,9-10,13-15,23H,1,3,5,8,11-12,16H2,2H3/b22-9+.
What are the key properties of 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole?
2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole has a molecular weight of 424.49 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxymethyl]-4-ethylcyclohepta-1,4,6-trien-1-yl]-5-(difluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 169235840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).