Chemical ID: 5291071

CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(c(c4)O)OC)C#N)N
Chemical ID:
5291071
Name [?]:
4-amino-9-(4-ethoxyphenyl)-2-(3-hydroxy-4-methoxy-phenyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(c(c4)O)OC)C#N)N
InChi [?]:
InChI=1/C22H20N4O4/c1-3-29-14-7-4-12(5-8-14)20-19-18(13-6-9-17(28-2)16(27)10-13)15(11-23)21(24)30-22(19)26-25-20/h4-10,18,27H,3,24H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,27,2,6,8,20,5,9,21,24,28,7,19,4,17,23,22,18,11,10,16,12,29,30,14,13,25,26,3,15/E:(4,5)(7,8)/rA:30cCCOCCCCCCCCCNNOCCCCCCCCCOOCCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;d16;s11s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s26;s17;t28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N4O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:7.52071
Area:582.155
Solvation:-7.03316
Coulombic:-67.515
Bond Count [?]
All:33
Single:23
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.419
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.18
LogP (Chemaxon):3.14

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Experimental Annotations

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Descriptor Annotations

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