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Chemical ID: 4650598
Chemical ID:
4650598
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(3-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OC)CCOC)O
InChi [?]:
InChI=1/C23H25NO6/c1-4-30-17-10-8-15(9-11-17)21(25)19-20(16-6-5-7-18(14-16)29-3)24(12-13-28-2)23(27)22(19)26/h5-11,14,20,26H,4,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,25,2,20,19,21,6,8,5,9,26,27,23,7,18,4,22,12,17,10,13,14,16,11,30,15,28,24,3/E:(8,9)(10,11)/rA:30cCCOCCCCCCCOCCCONCCCCCCCOCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;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: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.93083 |
Area: | 640.655 |
Solvation: | -7.08555 |
Coulombic: | -65.5406 |
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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