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Chemical ID: 6744064
Chemical ID:
6744064
Name [?]:
4-[hydroxy-(p-tolyl)methylene]-5-(4-methoxyphenyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(cc4)OC)O
InChi [?]:
InChI=1/C25H22N2O4/c1-16-5-7-19(8-6-16)23(28)21-22(18-9-11-20(31-2)12-10-18)27(25(30)24(21)29)15-17-4-3-13-26-14-17/h3-14,22,28H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,19,18,3,7,4,6,24,28,25,27,20,22,16,2,17,23,5,26,9,10,8,14,12,21,11,31,15,13,29/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCCCCCCCNCOCOCCCCCNCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;d18;s19;d20;d17s21;s10;s23;d24;s25;d26;d23s27;s26;s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 53 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46418 |
Area: | 609.582 |
Solvation: | -5.77537 |
Coulombic: | -56.4128 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.37 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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