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Chemical ID: 7015886
Chemical ID:
7015886
Name [?]:
1-(2-diethylaminoethyl)-5-(3,4-dimethoxyphenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C27H34N2O6/c1-6-28(7-2)14-15-29-24(18-12-13-21(33-4)22(17-18)34-5)23(26(31)27(29)32)25(30)19-10-9-11-20(16-19)35-8-3/h9-13,16-17,24,31H,6-8,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,25,35,33,2,4,24,19,18,20,27,28,6,7,22,31,26,17,21,29,30,10,9,15,11,12,3,8,16,14,13,34,32,23/E:(1,2)(6,7)/rA:35cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCOC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.57777 |
Area: | 751.315 |
Solvation: | -9.20512 |
Coulombic: | -68.3144 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.8 |
LogP (Chemaxon): | -0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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