Chemical ID: 5272517

CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(C)C)O
Chemical ID:
5272517
Name [?]:
4-(4-butoxybenzoyl)-5-(3,4-dimethoxyphenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O6/c1-6-7-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-8-15-29(2)3/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,29,27,2,3,31,8,10,21,7,11,22,32,30,4,25,9,20,6,23,24,14,19,12,15,16,33,18,13,36,17,28,26,5/E:(2,3)(9,10)(12,13)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s18;s30;s31;s32;s33;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:10.6201
Area:785.761
Solvation:-9.02393
Coulombic:-68.9191
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:4.24
LogP (Chemaxon):-0.18

Name Annotations

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Descriptor Annotations

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