Chemical ID: 6612700

COc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
Chemical ID:
6612700
Name [?]:
5-(4-allyloxy-3-methoxy-phenyl)-4-(4-chlorobenzoyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H23ClN2O5/c1-3-14-35-21-9-6-19(15-22(21)34-2)24-23(25(31)18-4-7-20(28)8-5-18)26(32)27(33)30(24)16-17-10-12-29-13-11-17/h3-13,15,24,32H,1,14,16H2,2H3
InChi Info:
AuxInfo=1/0/N:12,1,11,30,34,6,31,33,7,21,25,22,24,10,4,19,20,29,5,32,8,3,14,13,27,15,16,35,23,18,28,26,17,2,9/E:(4,5)(7,8)(10,11)(12,13)/rA:35cCOCCCCCCOCCCCCCCONCCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H23ClN2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.99662
Area:731.131
Solvation:-8.28165
Coulombic:-63.2714
Bond Count [?]
All:38
Single:25
Double:13
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:490.935
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.46
LogP (Chemaxon):2.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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