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Chemical ID: 6313822
Chemical ID:
6313822
Name [?]:
4-(4-chlorobenzoyl)-5-(2-fluorophenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrol-2-one
SMILES [?]:
c1ccc(c(c1)C2C(=C(C(=O)N2CCOCCO)O)C(=O)c3ccc(cc3)Cl)F
InChi [?]:
InChI=1/C21H19ClFNO5/c22-14-7-5-13(6-8-14)19(26)17-18(15-3-1-2-4-16(15)23)24(21(28)20(17)27)9-11-29-12-10-25/h1-8,18,25,27H,9-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,23,27,24,26,13,17,14,16,22,25,5,4,8,7,20,9,10,28,29,12,18,21,19,11,15/E:(5,6)(7,8)/rA:29cCCCCCCCCCCONCCOCCOOCOCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s16;s17;s9;s8;d20;s20;s22;d23;s24;d25;d22s26;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClFNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.38151 |
Area: | 605.193 |
Solvation: | -6.74831 |
Coulombic: | -72.1481 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.83 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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