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Chemical ID: 4335643
Chemical ID:
4335643
Name [?]:
4-benzoyl-3-hydroxy-1-(2-methoxyethyl)-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18N2O6/c1-28-11-10-21-17(14-8-5-9-15(12-14)22(26)27)16(19(24)20(21)25)18(23)13-6-3-2-4-7-13/h2-9,12,17,24H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,22,15,19,21,23,4,3,25,14,20,24,7,6,12,8,9,5,26,13,11,10,27,28,2/E:(3,4)(6,7)(26,27)/CRV:22.5/rA:28cCOCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s6;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.63359 |
Area: | 561.489 |
Solvation: | -9.40363 |
Coulombic: | -63.646 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.78 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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