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Chemical ID: 6431595
Chemical ID:
6431595
Name [?]:
1-(3-dimethylaminopropyl)-4-(4-ethoxy-3-methyl-benzoyl)-5-(2-fluorophenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccccc3F)CCCN(C)C)O
InChi [?]:
InChI=1/C25H29FN2O4/c1-5-32-20-12-11-17(15-16(20)2)23(29)21-22(18-9-6-7-10-19(18)26)28(25(31)24(21)30)14-8-13-27(3)4/h6-7,9-12,15,22,30H,5,8,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,30,31,2,21,22,27,20,23,6,5,28,26,8,9,7,19,24,4,13,18,11,14,15,25,29,17,12,32,16,3/E:(3,4)/rA:32cCCOCCCCCCCCOCCCONCCCCCCCFCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s24;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29FN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4025 |
Area: | 684.418 |
Solvation: | -5.70799 |
Coulombic: | -59.5159 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.13 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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