Chemical ID: 4107203

CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccc(o3)c4ccc(cc4)F)C(=O)C1)C
Chemical ID:
4107203
Name [?]:
2-amino-4-[5-(4-fluorophenyl)-2-furyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILES [?]:
CC1(CC2=C(C(C(=C(O2)N)C#N)c3ccc(o3)c4ccc(cc4)F)C(=O)C1)C
InChi [?]:
InChI=1/C22H19FN2O3/c1-22(2)9-15(26)20-18(10-22)28-21(25)14(11-24)19(20)17-8-7-16(27-17)12-3-5-13(23)6-4-12/h3-8,19H,9-10,25H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,19,23,20,22,15,14,27,3,11,18,21,7,25,16,13,4,6,5,8,2,24,12,10,26,17,9/E:(1,2)(3,4)(5,6)/rA:28cCCCCCCCCONCNCCCCOCCCCCCFCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s8;s7;t11;s6;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s21;s5;d25;s2s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19FN2O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.43332
Area:560.443
Solvation:-4.57776
Coulombic:-45.1908
Bond Count [?]
All:31
Single:22
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:378.396
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.66
LogP (Chemaxon):2.85

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue