Chemical ID: 7030180

c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5
Chemical ID:
7030180
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-phenyl-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C25H20N2O5/c28-23(18-6-7-19-20(14-18)32-13-12-31-19)21-22(17-4-2-1-3-5-17)27(25(30)24(21)29)15-16-8-10-26-11-9-16/h1-11,14,22,29H,12-13,15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,25,15,19,16,18,31,30,28,13,14,4,23,26,27,8,7,21,9,10,17,12,22,20,11,32,29/E:(2,3)(4,5)(8,9)(10,11)/rA:32cCCCCCCCCCCONCCCCNCCOCOCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s10;s12;s13;s14;d15;s16;d17;d14s18;s9;s8;d21;s21;s23;d24;s25;d26;d23s27;s27;s29;s30;s26s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20N2O5
All Atoms:52
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:8.77954
Area:599.752
Solvation:-6.21425
Coulombic:-63.7867
Bond Count [?]
All:36
Single:24
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:428.437
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.28
LogP (Chemaxon):1.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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