Chemical ID: 4419379

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccncc3
Chemical ID:
4419379
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccncc3
InChi [?]:
InChI=1/C23H27N3O3/c1-4-25(5-2)14-15-26-20(17-10-12-24-13-11-17)19(22(28)23(26)29)21(27)18-8-6-16(3)7-9-18/h6-13,20,28H,4-5,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,23,2,4,19,21,18,22,25,29,26,28,6,7,20,24,17,10,9,15,11,12,27,3,8,16,14,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29cCCNCCCCNCCCCOOCOCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27N3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.8723
Area:623.26
Solvation:-4.70922
Coulombic:-52.5367
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:393.479
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.08
LogP (Chemaxon):-0.53

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Descriptor Annotations

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