ChemDB: Chemical Search
Download
Chemical ID: 7015889
Chemical ID:
7015889
Name [?]:
1-(2-diethylaminoethyl)-4-(3-ethoxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3ccc(c(c3)OCC)O
InChi [?]:
InChI=1/C27H34N2O6/c1-5-28(6-2)14-15-29-24(18-12-13-21(30)22(17-18)35-8-4)23(26(32)27(29)33)25(31)19-10-9-11-20(16-19)34-7-3/h9-13,16-17,24,30,32H,5-8,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,25,34,2,4,24,33,19,18,20,27,28,6,7,22,31,26,17,21,29,30,10,9,15,11,12,3,8,35,16,14,13,23,32/E:(1,2)(5,6)/rA:35cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCCO/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;s33;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6267 |
Area: | 757.274 |
Solvation: | -8.30514 |
Coulombic: | -77.6777 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.17 |
LogP (Chemaxon): | 0.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|