Chemical ID: 6591422

Cc1ccc(cc1NC=C2c3ccccc3C(=O)N(C2=O)Cc4ccc(cc4)OC)O
Chemical ID:
6591422
Name [?]:
4-[(5-hydroxy-2-methyl-phenyl)aminomethylene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILES [?]:
Cc1ccc(cc1NC=C2c3ccccc3C(=O)N(C2=O)Cc4ccc(cc4)OC)O
InChi [?]:
InChI=1/C25H22N2O4/c1-16-7-10-18(28)13-23(16)26-14-22-20-5-3-4-6-21(20)24(29)27(25(22)30)15-17-8-11-19(31-2)12-9-17/h3-14,26,28H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,13,14,12,15,3,24,28,4,25,27,6,9,22,2,23,5,26,11,16,10,7,17,20,8,19,31,18,21,29/E:(8,9)(11,12)/rA:31nCCCCCCCNCCCCCCCCCONCOCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;s10s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s26;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H22N2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:10.9473
Area:620.144
Solvation:-4.55627
Coulombic:-63.0865
Bond Count [?]
All:34
Single:22
Double:12
Rotors:5
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:414.453
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.29
LogP (Chemaxon):3.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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