Chemical ID: 4389330

COc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)F
Chemical ID:
4389330
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(4-fluorobenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C26H29FN2O6/c1-33-20-9-6-18(16-21(20)34-2)23-22(24(30)17-4-7-19(27)8-5-17)25(31)26(32)29(23)11-3-10-28-12-14-35-15-13-28/h4-9,16,23,31H,3,10-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,30,34,5,31,33,4,19,17,21,25,22,24,7,29,6,32,3,8,12,11,27,13,14,35,20,16,28,26,15,2,9,23/E:(4,5)(7,8)(12,13)(14,15)/rA:35cCOCCCCCCOCCCCCONCCCNCCOCCOCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29FN2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:7.70194
Area:720.985
Solvation:-10.3227
Coulombic:-72.0896
Bond Count [?]
All:38
Single:29
Double:9
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:484.517
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.73
LogP (Chemaxon):-0.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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