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Chemical ID: 4333284
Chemical ID:
4333284
Name [?]:
4-benzoyl-1-benzyl-3-hydroxy-5-(3-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)CN2C(C(=C(C2=O)O)C(=O)c3ccccc3)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C24H18N2O5/c27-22(17-10-5-2-6-11-17)20-21(18-12-7-13-19(14-18)26(30)31)25(24(29)23(20)28)15-16-8-3-1-4-9-16/h1-14,21,28H,15H2
InChi Info:
AuxInfo=1/0/N:1,20,2,6,19,21,25,3,5,18,22,24,26,28,7,4,17,23,27,10,9,15,11,12,8,29,16,14,13,30,31/E:(3,4)(5,6)(8,9)(10,11)(30,31)/CRV:26.5/rA:31cCCCCCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s27;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.68817 |
Area: | 595.008 |
Solvation: | -9.18703 |
Coulombic: | -57.3554 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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