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Chemical ID: 5721513
Chemical ID:
5721513
Name [?]:
4-[hydroxy-(2-methyl-2,3-dihydrobenzofuran-5-yl)-methylene]-5-(3-methoxyphenyl)-1-phenethyl-pyrrolidine-2,3-dione
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=C3C(N(C(=O)C3=O)CCc4ccccc4)c5cccc(c5)OC)O
InChi [?]:
InChI=1/C29H27NO5/c1-18-15-22-16-21(11-12-24(22)35-18)27(31)25-26(20-9-6-10-23(17-20)34-2)30(29(33)28(25)32)14-13-19-7-4-3-5-8-19/h3-12,16-18,26,31H,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,24,23,25,29,22,26,28,30,7,8,20,19,3,5,32,2,21,27,6,4,31,9,12,13,11,17,15,14,35,18,16,33,10/E:(4,5)(7,8)/rA:35cCCCCCCCCCOCCCNCOCOCCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;d22;s23;d24;d21s25;s13;s27;d28;s29;d30;d27s31;s31;s33;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27NO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2319 |
Area: | 660.872 |
Solvation: | -6.28988 |
Coulombic: | -60.0765 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 469.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.56 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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