ChemDB: Chemical Search
Download
Chemical ID: 4864544
Chemical ID:
4864544
Name [?]:
5-(3,4-diethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H34N2O7/c1-4-36-22-11-8-20(18-23(22)37-5-2)25-24(26(31)19-6-9-21(34-3)10-7-19)27(32)28(33)30(25)13-12-29-14-16-35-17-15-29/h6-11,18,25,32H,4-5,12-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,37,2,11,31,35,6,32,34,5,20,19,22,26,23,25,8,30,7,33,4,9,14,13,28,15,16,21,18,29,27,17,36,24,3,10/E:(6,7)(9,10)(14,15)(16,17)/rA:37cCCOCCCCCCOCCCCCCONCCNCCOCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.24723 |
Area: | 776.479 |
Solvation: | -10.1648 |
Coulombic: | -76.3628 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.97 |
LogP (Chemaxon): | 0.36 |
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 |
---|