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Chemical ID: 6612951
Chemical ID:
6612951
Name [?]:
5-(4-ethoxy-3-methoxy-phenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H23FN2O5/c1-3-34-20-11-8-18(13-21(20)33-2)23-22(24(30)17-6-9-19(27)10-7-17)25(31)26(32)29(23)15-16-5-4-12-28-14-16/h4-14,23,31H,3,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,21,20,29,33,6,30,32,5,22,8,24,18,19,28,7,31,4,9,13,12,26,14,15,34,23,17,27,25,16,10,3/E:(6,7)(9,10)/rA:34cCCOCCCCCCOCCCCCONCCCCCNCOCOCCCCCCF/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23FN2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.95266 |
Area: | 678.357 |
Solvation: | -9.00628 |
Coulombic: | -64.4692 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 462.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.8 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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