4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one

C23H23F2N3O2 — CID 72586919

IUPAC4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CCC(F)=C(F)CC(C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23F2N3O2/c1-16(15-21(25)20(24)13-14-28-17(2)27-30-23(28)29)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16H,13-15H2,1-2H3
InChIKeySKSKXDWSASNDEC-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.00
Rot. Bonds8

About 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one

4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one (PubChem CID 72586919) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one
PubChem CID72586919
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one
SMILESCc1noc(=O)n1CCC(F)=C(F)CC(C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23F2N3O2/c1-16(15-21(25)20(24)13-14-28-17(2)27-30-23(28)29)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16H,13-15H2,1-2H3
InChIKeySKSKXDWSASNDEC-UHFFFAOYSA-N
XLogP5.00
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one (CID 72586919) is 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one is Cc1noc(=O)n1CCC(F)=C(F)CC(C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is SKSKXDWSASNDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-16(15-21(25)20(24)13-14-28-17(2)27-30-23(28)29)26-22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one?
4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 411.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzhydrylideneamino)-3,4-difluorohept-3-enyl]-3-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 72586919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).