2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile

C28H9F4N7O2 — CID 174193977

IUPAC2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile
SMILESC/C(C#N)=C1\Nc2c(c(-c3cc(F)c(C#N)c(F)c3)c3c(c2-c2cc(F)c(C#N)c(F)c2)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C28H9F4N7O2/c1-11(6-33)27-38-23-21(12-2-17(29)15(9-36)18(30)3-12)26-24(39-28(41-26)14(7-34)8-35)22(25(23)40-27)13-4-19(31)16(10-37)20(32)5-13/h2-5,38-39H,1H3/b27-11-
InChIKeyZQWLLRSDJKGDMA-BCHBDCPOSA-N
MW551.42 g/mol
LogP5.94
Rot. Bonds2

About 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile

2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile (PubChem CID 174193977) has the molecular formula C28H9F4N7O2 and a molecular weight of 551.42 g/mol. Its IUPAC name is 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile
PubChem CID174193977
Molecular FormulaC28H9F4N7O2
Molecular Weight551.42 g/mol
Exact Mass551.08
IUPAC Name2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile
SMILESC/C(C#N)=C1\Nc2c(c(-c3cc(F)c(C#N)c(F)c3)c3c(c2-c2cc(F)c(C#N)c(F)c2)OC(=C(C#N)C#N)N3)O1
InChIInChI=1S/C28H9F4N7O2/c1-11(6-33)27-38-23-21(12-2-17(29)15(9-36)18(30)3-12)26-24(39-28(41-26)14(7-34)8-35)22(25(23)40-27)13-4-19(31)16(10-37)20(32)5-13/h2-5,38-39H,1H3/b27-11-
InChIKeyZQWLLRSDJKGDMA-BCHBDCPOSA-N
XLogP5.94
TPSA161.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.42
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile (CID 174193977) is 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile is C/C(C#N)=C1\Nc2c(c(-c3cc(F)c(C#N)c(F)c3)c3c(c2-c2cc(F)c(C#N)c(F)c2)OC(=C(C#N)C#N)N3)O1.
What is the InChIKey of 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile?
The InChIKey is ZQWLLRSDJKGDMA-BCHBDCPOSA-N. The full InChI is InChI=1S/C28H9F4N7O2/c1-11(6-33)27-38-23-21(12-2-17(29)15(9-36)18(30)3-12)26-24(39-28(41-26)14(7-34)8-35)22(25(23)40-27)13-4-19(31)16(10-37)20(32)5-13/h2-5,38-39H,1H3/b27-11-.
What are the key properties of 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile?
2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile has a molecular weight of 551.42 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-4,8-bis(4-cyano-3,5-difluorophenyl)-6-(1-cyanoethylidene)-3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 174193977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).