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Chemical ID: 7015445
Chemical ID:
7015445
Name [?]:
5-(3-chlorophenyl)-1-(2-dimethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Cl)CCN(C)C)O
InChi [?]:
InChI=1/C23H25ClN2O4/c1-4-30-18-10-6-8-16(14-18)21(27)19-20(15-7-5-9-17(24)13-15)26(12-11-25(2)3)23(29)22(19)28/h5-10,13-14,20,28H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,2,20,6,19,7,21,5,26,25,23,9,18,8,22,4,12,17,10,13,14,24,27,16,11,30,15,3/E:(2,3)/rA:30cCCOCCCCCCCOCCCONCCCCCCCClCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN2O4 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2121 |
Area: | 672.098 |
Solvation: | -5.59036 |
Coulombic: | -55.965 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.908 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.01 |
LogP (Chemaxon): | 0.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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