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Chemical ID: 7015129
Chemical ID:
7015129
Name [?]:
4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OC)CCOC)O
InChi [?]:
InChI=1/C23H25NO6/c1-4-30-18-10-6-8-16(14-18)21(25)19-20(15-7-5-9-17(13-15)29-3)24(11-12-28-2)23(27)22(19)26/h5-10,13-14,20,26H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,25,2,20,6,19,7,21,5,26,27,23,9,18,8,22,4,12,17,10,13,14,16,11,30,15,28,24,3/rA:30cCCOCCCCCCCOCCCONCCCCCCCOCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s16;s26;s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO6 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75399 |
Area: | 641.036 |
Solvation: | -7.2719 |
Coulombic: | -65.3228 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.26 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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