Chemical ID: 4646533

CCCOc1ccc(cc1OC)C2C(=C(OC3=C2C(=O)CCC3)N)C#N
Chemical ID:
4646533
Name [?]:
2-amino-4-(3-methoxy-4-propoxy-phenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(OC3=C2C(=O)CCC3)N)C#N
InChi [?]:
InChI=1/C20H22N2O4/c1-3-9-25-15-8-7-12(10-17(15)24-2)18-13(11-21)20(22)26-16-6-4-5-14(23)19(16)18/h7-8,10,18H,3-6,9,22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,22,21,23,7,6,3,9,25,8,14,19,5,17,10,13,18,15,26,24,20,11,4,16/rA:26cCCCOCCCCCCOCCCCOCCCOCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;s13d17;s18;d19;s19;s21;s17s22;s15;s14;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O4
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:7.30975
Area:553.572
Solvation:-6.52955
Coulombic:-47.5219
Bond Count [?]
All:28
Single:21
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:354.4
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:2.08
LogP (Chemaxon):1.93

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