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Chemical ID: 5284737
Chemical ID:
5284737
Name [?]:
3-hydroxy-1-(2-methoxyethyl)-4-(4-propoxybenzoyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCOC)O
InChi [?]:
InChI=1/C22H24N2O5/c1-3-13-29-17-6-4-16(5-7-17)20(25)18-19(15-8-10-23-11-9-15)24(12-14-28-2)22(27)21(18)26/h4-11,19,26H,3,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,7,9,6,10,20,24,21,23,25,3,26,19,8,5,13,18,11,14,15,22,17,12,29,16,27,4/E:(4,5)(6,7)(8,9)(10,11)/rA:29cCCCOCCCCCCCOCCCONCCCCNCCCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30264 |
Area: | 628.472 |
Solvation: | -6.40916 |
Coulombic: | -62.3353 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.45 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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