Chemical ID: 7017688

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OCCC
Chemical ID:
7017688
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-4-(3-propoxybenzoyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C30H40N2O5/c1-5-19-36-24-15-13-22(14-16-24)27-26(28(33)23-11-9-12-25(21-23)37-20-6-2)29(34)30(35)32(27)18-10-17-31(7-3)8-4/h9,11-16,21,27,34H,5-8,10,17-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,22,24,2,36,21,23,30,18,29,31,7,9,6,10,19,17,3,35,33,8,28,5,32,12,11,26,13,14,20,16,27,25,15,4,34/E:(3,4)(7,8)(13,14)(15,16)/rA:37cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H40N2O5
All Atoms:77
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:14.0194
Area:834.471
Solvation:-6.84233
Coulombic:-63.5249
Bond Count [?]
All:39
Single:30
Double:9
Rotors:15
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:508.649
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:5.65
LogP (Chemaxon):1.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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