Chemical ID: 6612951

CCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)F
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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