2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C18H12F3N3O3 — CID 89244114

IUPAC2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOCOc1ccc(C2(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C2C)cc1
InChIInChI=1S/C18H12F3N3O3/c1-11-15(9-24)16(12(7-22)8-23)27-17(11,18(19,20)21)13-3-5-14(6-4-13)26-10-25-2/h3-6H,10H2,1-2H3
InChIKeyLHKDBXDQSOISGR-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.60
Rot. Bonds4

About 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 89244114) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID89244114
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCOCOc1ccc(C2(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C2C)cc1
InChIInChI=1S/C18H12F3N3O3/c1-11-15(9-24)16(12(7-22)8-23)27-17(11,18(19,20)21)13-3-5-14(6-4-13)26-10-25-2/h3-6H,10H2,1-2H3
InChIKeyLHKDBXDQSOISGR-UHFFFAOYSA-N
XLogP3.60
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 89244114) is 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is COCOc1ccc(C2(C(F)(F)F)OC(=C(C#N)C#N)C(C#N)=C2C)cc1.
What is the InChIKey of 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is LHKDBXDQSOISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-11-15(9-24)16(12(7-22)8-23)27-17(11,18(19,20)21)13-3-5-14(6-4-13)26-10-25-2/h3-6H,10H2,1-2H3.
What are the key properties of 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 375.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-5-[4-(methoxymethoxy)phenyl]-4-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 89244114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).