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Chemical ID: 4824941
Chemical ID:
4824941
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(p-tolyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C24H19FN2O3/c1-15-2-4-17(5-3-15)21-20(22(28)18-6-8-19(25)9-7-18)23(29)24(30)27(21)14-16-10-12-26-13-11-16/h2-13,21,29H,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,25,29,26,28,16,20,17,19,14,2,15,5,24,27,9,8,22,10,11,30,18,13,23,21,12/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCCCCONCCCCNCCOCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s9;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.69622 |
Area: | 605.775 |
Solvation: | -5.44815 |
Coulombic: | -51.8668 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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