Chemical ID: 4126770

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCN(CC)CC)O
Chemical ID:
4126770
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCN(CC)CC)O
InChi [?]:
InChI=1/C29H38N2O6/c1-6-9-16-37-23-13-11-21(17-19(23)4)27(33)25-26(20-10-12-22(32)24(18-20)36-5)31(29(35)28(25)34)15-14-30(7-2)8-3/h10-13,17-18,26,32,34H,6-9,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,36,12,28,2,33,35,3,22,8,23,7,31,30,4,10,26,11,21,9,24,6,25,15,20,13,16,17,32,19,29,14,37,18,27,5/E:(2,3)(7,8)/rA:37cCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s19;s30;s31;s32;s33;s32;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.9324
Area:808.022
Solvation:-8.26819
Coulombic:-78.1973
Bond Count [?]
All:39
Single:30
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:510.622
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:4.9
LogP (Chemaxon):1.18

Name Annotations

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Descriptor Annotations

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