Chemical ID: 7033955

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCCC(C)C)CCCN(C)C)O
Chemical ID:
7033955
Name [?]:
1-(3-dimethylaminopropyl)-4-(4-ethoxybenzoyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCCC(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C31H42N2O6/c1-7-37-24-13-10-22(11-14-24)29(34)27-28(33(31(36)30(27)35)18-9-17-32(5)6)23-12-15-25(26(20-23)38-8-2)39-19-16-21(3)4/h10-15,20-21,28,35H,7-9,16-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,31,32,37,38,2,25,34,6,8,19,5,9,20,29,35,33,28,23,30,7,18,4,21,22,12,17,10,13,14,36,16,11,39,15,3,24,27/E:(3,4)(5,6)(10,11)(13,14)/rA:39cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;s29;s30;s30;s16;s33;s34;s35;s36;s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O6
All Atoms:81
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.7201
Area:860.54
Solvation:-8.79343
Coulombic:-69.7309
Bond Count [?]
All:41
Single:32
Double:9
Rotors:15
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:538.675
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.59
LogP (Chemaxon):0.84

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