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Chemical ID: 7155368
Chemical ID:
7155368
Name [?]:
4-[hydroxy-(4-methoxyphenyl)-methylene]-5-(4-isopropylphenyl)-1-(4-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(c3ccc(cc3)OC)O)C(=O)C(=O)N2Cc4ccncc4
InChi [?]:
InChI=1/C27H26N2O4/c1-17(2)19-4-6-20(7-5-19)24-23(25(30)21-8-10-22(33-3)11-9-21)26(31)27(32)29(24)16-18-12-14-28-15-13-18/h4-15,17,24,30H,16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,20,5,9,6,8,14,18,15,17,29,33,30,32,27,2,28,4,7,13,16,11,10,12,22,24,31,26,21,23,25,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCCCCCCCCCCCCCOCOCOCONCCCCNCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s12;s11;d22;s22;d24;s10s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4 |
All Atoms: | 59 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.53904 |
Area: | 605.396 |
Solvation: | -5.59586 |
Coulombic: | -56.8736 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.33 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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