3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

C27H19F2N3O2 — CID 90710148

IUPAC3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESC=CC1=NC2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C
InChIInChI=1S/C27H19F2N3O2/c1-3-24-31-27(26(33)32(24)2)14-23(19-8-5-9-21(28)25(19)29)34-22-11-10-18(13-20(22)27)17-7-4-6-16(12-17)15-30/h3-13,23H,1,14H2,2H3
InChIKeyDYXSAWGUUBUOHJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.28
Rot. Bonds3

About 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile

3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (PubChem CID 90710148) has the molecular formula C27H19F2N3O2 and a molecular weight of 455.46 g/mol. Its IUPAC name is 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
PubChem CID90710148
Molecular FormulaC27H19F2N3O2
Molecular Weight455.46 g/mol
Exact Mass455.14
IUPAC Name3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
SMILESC=CC1=NC2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C
InChIInChI=1S/C27H19F2N3O2/c1-3-24-31-27(26(33)32(24)2)14-23(19-8-5-9-21(28)25(19)29)34-22-11-10-18(13-20(22)27)17-7-4-6-16(12-17)15-30/h3-13,23H,1,14H2,2H3
InChIKeyDYXSAWGUUBUOHJ-UHFFFAOYSA-N
XLogP5.28
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4r)-2'-Amino-1',2,2-Trimethyl-5'-Oxo-1',2,3,5'-Tetrahydrospiro[chromene-4,4'-Imidazol]-6-Yl]benzonitrile
CID 46178810
3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
CID 56947553
2'-amino-6-[3-(difluoromethoxy)phenyl]-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321802
2'-amino-6-(3-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321840
2'-amino-2,2,3'-trimethyl-6-(3-propan-2-yloxyphenyl)spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321898
2'-amino-6-(2-fluoro-5-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322072
2'-amino-2,2,3'-trimethyl-6-[3-(trifluoromethyl)phenyl]spiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322078
2'-amino-6-(3-fluorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68322079
3-[(4aS,10R,10aS)-2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
CID 76321932
2'-amino-6-(4-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321895
2'-amino-6-(2-methoxyphenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
CID 68321900
3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
CID 137347969

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The IUPAC name of 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile (CID 90710148) is 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is C=CC1=NC2(CC(c3cccc(F)c3F)Oc3ccc(-c4cccc(C#N)c4)cc32)C(=O)N1C.
What is the InChIKey of 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
The InChIKey is DYXSAWGUUBUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O2/c1-3-24-31-27(26(33)32(24)2)14-23(19-8-5-9-21(28)25(19)29)34-22-11-10-18(13-20(22)27)17-7-4-6-16(12-17)15-30/h3-13,23H,1,14H2,2H3.
What are the key properties of 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile?
3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile has a molecular weight of 455.46 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-difluorophenyl)-2'-ethenyl-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile is sourced from PubChem (CID 90710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).