Chemical ID: 7015436

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cccc(c3)OCC
Chemical ID:
7015436
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C28H36N2O6/c1-6-8-16-36-22-13-12-19(18-23(22)34-5)25-24(27(32)28(33)30(25)15-14-29(3)4)26(31)20-10-9-11-21(17-20)35-7-2/h9-13,17-18,25,32H,6-8,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,36,23,24,13,2,35,3,30,29,31,8,7,21,20,4,33,10,9,28,32,6,11,15,14,26,16,17,22,19,27,25,18,12,34,5/E:(3,4)/rA:36cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O6
All Atoms:72
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:10.702
Area:786.048
Solvation:-8.94921
Coulombic:-69.1706
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:496.595
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.3
LogP (Chemaxon):0.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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