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Chemical ID: 7015400
Chemical ID:
7015400
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(3-methoxybenzoyl)-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C25H30N2O5/c1-5-15-32-19-11-9-17(10-12-19)22-21(23(28)18-7-6-8-20(16-18)31-4)24(29)25(30)27(22)14-13-26(2)3/h6-12,16,22,29H,5,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,32,2,27,26,28,7,9,6,10,18,17,3,30,8,25,5,29,12,11,23,13,14,19,16,24,22,15,31,4/E:(2,3)(9,10)(11,12)/rA:32cCCCOCCCCCCCCCCONCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O5 |
All Atoms: | 62 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7556 |
Area: | 704.26 |
Solvation: | -6.85089 |
Coulombic: | -62.6523 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.516 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.66 |
LogP (Chemaxon): | 0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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