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Chemical ID: 7015891
Chemical ID:
7015891
Name [?]:
1-(2-diethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C28H36N2O7/c1-7-29(8-2)13-14-30-24(19-16-21(34-4)27(36-6)22(17-19)35-5)23(26(32)28(30)33)25(31)18-11-10-12-20(15-18)37-9-3/h10-12,15-17,24,32H,7-9,13-14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,25,33,37,35,2,4,24,19,18,20,6,7,22,31,27,17,26,21,30,28,10,9,15,11,29,12,3,8,16,14,13,32,36,34,23/E:(1,2)(4,5)(7,8)(16,17)(21,22)(34,35)/rA:37cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s9;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s28;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O7 |
All Atoms: | 73 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.08961 |
Area: | 780.54 |
Solvation: | -10.4239 |
Coulombic: | -75.2501 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 512.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.58 |
LogP (Chemaxon): | -0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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