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Chemical ID: 7034680
Chemical ID:
7034680
Name [?]:
4-benzoyl-5-(3,4-diethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C24H27NO6/c1-4-30-18-12-11-17(15-19(18)31-5-2)21-20(22(26)16-9-7-6-8-10-16)23(27)24(28)25(21)13-14-29-3/h6-12,15,21,27H,4-5,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,22,2,11,29,28,30,27,31,6,5,19,20,8,26,7,4,9,14,13,24,15,16,18,25,23,17,21,3,10/E:(7,8)(9,10)/rA:31cCCOCCCCCCOCCCCCCONCCOCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s15;s14;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO6 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75434 |
Area: | 663.457 |
Solvation: | -7.83208 |
Coulombic: | -65.8106 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 425.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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