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Chemical ID: 4126573
Chemical ID:
4126573
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCN(C)C)O
InChi [?]:
InChI=1/C26H31FN2O4/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(14-13-28(3)4)26(32)25(22)31/h7-12,16,23,31H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,31,32,2,3,22,26,8,23,25,7,29,28,4,10,11,21,9,24,6,15,20,13,16,17,27,30,19,14,33,18,5/E:(3,4)(7,8)(10,11)/rA:33cCCCCOCCCCCCCCOCCCONCCCCCCCFCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31FN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7129 |
Area: | 718.73 |
Solvation: | -6.2554 |
Coulombic: | -59.6972 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.7 |
LogP (Chemaxon): | 1.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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