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Chemical ID: 7015846
Chemical ID:
7015846
Name [?]:
1-(2-diethylaminoethyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(c(c3)OC)OCC
InChi [?]:
InChI=1/C27H34N2O6/c1-6-28(7-2)14-15-29-24(18-12-13-21(35-8-3)22(17-18)34-5)23(26(31)27(29)32)25(30)19-10-9-11-20(16-19)33-4/h9-13,16-17,24,31H,6-8,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,35,24,32,2,4,34,19,18,20,26,27,6,7,22,30,25,17,21,28,29,10,9,15,11,12,3,8,16,14,13,23,31,33/E:(1,2)(6,7)/rA:35cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCOCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s9;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.6974 |
Area: | 752.417 |
Solvation: | -9.11304 |
Coulombic: | -68.4748 |
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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