ChemDB: Chemical Search
Download
Chemical ID: 7069683
Chemical ID:
7069683
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-phenoxyphenyl)-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)C=Cc2ccccc2)c3cccc(c3)Oc4ccccc4
InChi [?]:
InChI=1/C29H28N2O4/c1-30(2)18-19-31-27(22-12-9-15-24(20-22)35-23-13-7-4-8-14-23)26(28(33)29(31)34)25(32)17-16-21-10-5-3-6-11-21/h3-17,20,27,33H,18-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,33,19,21,32,34,25,18,22,24,31,35,26,16,15,4,5,28,17,23,30,27,13,8,7,9,10,2,6,14,12,11,29/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:35cCNCCCNCCCCOOCOCCCCCCCCCCCCCCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s7;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28N2O4 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0504 |
Area: | 698.999 |
Solvation: | -5.42458 |
Coulombic: | -57.8358 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 468.544 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.8 |
LogP (Chemaxon): | 1.71 |
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 |
---|