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Chemical ID: 4210375
Chemical ID:
4210375
Name [?]:
4-(4-fluorobenzoyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4ccc(cc4)O
InChi [?]:
InChI=1/C23H17FN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,20,27,29H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,18,22,25,29,19,21,26,28,6,4,7,3,24,17,20,27,10,9,15,11,12,23,5,8,30,16,14,13/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCNCCNCCCCOOCOCCCCCCFCCCCCCO/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17FN2O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.7672 |
Area: | 565.272 |
Solvation: | -6.36459 |
Coulombic: | -67.0965 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.41 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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