ChemDB: Chemical Search
Download
Chemical ID: 7015744
Chemical ID:
7015744
Name [?]:
methyl 4-[3-(3-ethoxybenzoyl)-4-hydroxy-1-(2-morpholinoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C27H30N2O7/c1-3-36-21-6-4-5-20(17-21)24(30)22-23(18-7-9-19(10-8-18)27(33)34-2)29(26(32)25(22)31)12-11-28-13-15-35-16-14-28/h4-10,17,23,31H,3,11-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,6,7,5,19,23,20,22,29,28,31,35,32,34,9,18,21,8,4,12,17,10,13,14,24,30,16,11,36,15,25,26,33,3/E:(7,8)(9,10)(13,14)(15,16)/rA:36cCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s16;s28;s29;s30;s31;s32;s33;s30s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O7 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1474 |
Area: | 759.456 |
Solvation: | -7.83902 |
Coulombic: | -82.6679 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.536 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.93 |
LogP (Chemaxon): | 0.0 |
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 |
---|