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Chemical ID: 4211344
Chemical ID:
4211344
Name [?]:
5-(3,4-dichlorophenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(c(c4)Cl)Cl
InChi [?]:
InChI=1/C23H15Cl2FN2O3/c24-17-8-5-15(10-18(17)25)20-19(21(29)14-3-6-16(26)7-4-14)22(30)23(31)28(20)12-13-2-1-9-27-11-13/h1-11,20,30H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,18,22,25,19,21,26,6,29,4,7,3,17,24,20,27,28,10,9,15,11,12,31,30,23,5,8,16,14,13/E:(3,4)(6,7)/rA:31cCCCCNCCNCCCCOOCOCCCCCCFCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15Cl2FN2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.52241 |
Area: | 609.346 |
Solvation: | -5.71125 |
Coulombic: | -52.0312 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 457.281 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.06 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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