Chemical ID: 6612759

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)Cc4cccnc4)O)OCC=C
Chemical ID:
6612759
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)Cc4cccnc4)O)OCC=C
InChi [?]:
InChI=1/C28H26N2O5/c1-4-14-35-22-11-12-23(18(2)15-22)26(31)24-25(20-7-9-21(34-3)10-8-20)30(28(33)27(24)32)17-19-6-5-13-29-16-19/h4-13,15-16,25,32H,1,14,17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:35,1,23,34,27,26,17,21,18,20,5,6,28,33,3,30,24,2,25,16,19,4,7,10,15,8,11,12,29,14,9,31,13,22,32/E:(7,8)(9,10)/rA:35cCCCCCCCCOCCCONCCCCCCCOCCCCCCNCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;d26;s27;d28;d25s29;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H26N2O5
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.73044
Area:682.211
Solvation:-7.32484
Coulombic:-63.3348
Bond Count [?]
All:38
Single:25
Double:13
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:470.517
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.54
LogP (Chemaxon):2.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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