Chemical ID: 4873409

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
Chemical ID:
4873409
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C29H36N2O6/c1-4-15-35-22-10-7-9-20(18-22)26-25(27(32)21-11-12-23-24(19-21)37-17-16-36-23)28(33)29(34)31(26)14-8-13-30(5-2)6-3/h7,9-12,18-19,26,33H,4-6,8,13-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,24,2,21,23,7,18,8,6,29,30,19,17,3,36,35,10,33,9,28,5,31,32,12,11,26,13,14,20,16,27,25,15,4,37,34/E:(2,3)(5,6)/rA:37cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;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;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H36N2O6
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:12.9827
Area:799.088
Solvation:-6.99449
Coulombic:-71.5751
Bond Count [?]
All:40
Single:31
Double:9
Rotors:12
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:508.606
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.57
LogP (Chemaxon):-0.12

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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