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Chemical ID: 7455148
Chemical ID:
7455148
Name [?]:
4-[hydroxy-(4-isopropoxyphenyl)-methylene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)O)O
InChi [?]:
InChI=1/C24H27NO6/c1-15(2)31-19-11-7-17(8-12-19)22(27)20-21(16-5-9-18(26)10-6-16)25(13-4-14-30-3)24(29)23(20)28/h5-12,15,21,26-27H,4,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,23,20,25,29,7,9,26,28,6,10,19,21,2,24,8,27,5,12,13,11,17,15,14,30,31,18,16,22,4/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCOCCCCCCCCCNCOCOCCCOCCCCCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s13;s24;d25;s26;d27;d24s28;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27NO6 |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.89169 |
Area: | 640.211 |
Solvation: | -7.11358 |
Coulombic: | -75.0327 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.474 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.11 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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