ChemDB: Chemical Search
Download
Chemical ID: 7017704
Chemical ID:
7017704
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)O)CCCN(CC)CC)O
InChi [?]:
InChI=1/C27H34N2O5/c1-4-16-34-22-13-8-11-20(18-22)25(31)23-24(19-10-7-12-21(30)17-19)29(27(33)26(23)32)15-9-14-28(5-2)6-3/h7-8,10-13,17-18,24,30,32H,4-6,9,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,33,2,30,32,21,7,27,20,8,22,6,28,26,3,24,10,19,9,23,5,13,18,11,14,15,29,17,25,12,34,16,4/E:(2,3)(5,6)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s29;s30;s29;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O5 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5451 |
Area: | 757.747 |
Solvation: | -6.3986 |
Coulombic: | -71.6484 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 466.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.55 |
LogP (Chemaxon): | 0.28 |
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 |
---|