Chemical ID: 6613121

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN(C)C)O)OCC=C
Chemical ID:
6613121
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-5-(3,4-dimethoxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN(C)C)O)OCC=C
InChi [?]:
InChI=1/C27H32N2O6/c1-7-14-35-19-9-10-20(17(2)15-19)25(30)23-24(18-8-11-21(33-5)22(16-18)34-6)29(13-12-28(3)4)27(32)26(23)31/h7-11,15-16,24,31H,1,12-14H2,2-6H3
InChi Info:
AuxInfo=1/0/N:35,1,29,30,25,23,34,17,5,6,18,27,26,33,3,21,2,16,4,7,19,20,10,15,8,11,12,28,14,9,31,13,24,22,32/E:(3,4)/rA:35cCCCCCCCCOCCCONCCCCCCCOCOCCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s14;s26;s27;s28;s28;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.0561
Area:735.035
Solvation:-8.31981
Coulombic:-70.816
Bond Count [?]
All:37
Single:27
Double:10
Rotors:11
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:480.553
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.58
LogP (Chemaxon):0.15

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Descriptor Annotations

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