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Chemical ID: 4389330
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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