Chemical ID: 7033893

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
Chemical ID:
7033893
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-1-(2-diethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C31H42N2O6/c1-6-11-20-39-25-17-14-23(21-26(25)38-10-5)28-27(29(34)22-12-15-24(16-13-22)37-9-4)30(35)31(36)33(28)19-18-32(7-2)8-3/h12-17,21,28,35H,6-11,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,25,27,39,14,2,24,26,38,13,3,32,36,8,33,35,7,22,21,4,10,31,9,34,6,11,16,15,29,17,18,23,20,30,28,19,37,12,5/E:(2,3)(7,8)(12,13)(15,16)/rA:39cCCCCOCCCCCCOCCCCCCONCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s23;s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H42N2O6
All Atoms:81
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.9241
Area:860.216
Solvation:-8.58136
Coulombic:-70.033
Bond Count [?]
All:41
Single:32
Double:9
Rotors:16
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:538.675
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.57
LogP (Chemaxon):1.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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