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Chemical ID: 4825080
Chemical ID:
4825080
Name [?]:
3-[3-(4-chlorobenzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILES [?]:
c1ccc(c(c1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccc(cc3)Cl)F
InChi [?]:
InChI=1/C20H15ClFNO5/c21-12-7-5-11(6-8-12)18(26)16-17(13-3-1-2-4-14(13)22)23(10-9-15(24)25)20(28)19(16)27/h1-8,17,27H,9-10H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,26,23,25,14,13,21,24,5,4,15,8,7,19,9,10,27,28,12,16,17,20,18,11/E:(5,6)(7,8)(24,25)/rA:28cCCCCCCCCCCONCCCOOOCOCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;s7s10;s12;s13;s14;d15;s15;s9;s8;d19;s19;s21;d22;s23;d24;d21s25;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClFNO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.63824 |
Area: | 595.967 |
Solvation: | -5.26094 |
Coulombic: | -73.3187 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.788 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.52 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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