ChemDB: Chemical Search
Download
Chemical ID: 7015001
Chemical ID:
7015001
Name [?]:
1-(3-dimethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O5/c1-5-17-34-22-10-7-9-20(18-22)25(30)23-24(19-11-13-21(14-12-19)33-6-2)29(27(32)26(23)31)16-8-15-28(3)4/h7,9-14,18,24,31H,5-6,8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,32,33,2,26,7,29,8,6,20,24,21,23,30,28,3,10,19,9,22,5,13,18,11,14,15,31,17,12,34,16,25,4/E:(3,4)(11,12)(13,14)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s17;s28;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0721 |
Area: | 759.171 |
Solvation: | -6.90712 |
Coulombic: | -62.685 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.44 |
LogP (Chemaxon): | 0.03 |
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 |
---|