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Chemical ID: 7200660
Chemical ID:
7200660
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(p-tolyl)pyrrolidine-2,3-dione
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H33NO5/c1-5-6-16-33-22-13-12-21(17-19(22)3)25(29)23-24(20-10-8-18(2)9-11-20)28(14-7-15-32-4)27(31)26(23)30/h8-13,17,23-24H,5-7,14-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,12,26,2,3,23,29,31,28,32,8,7,22,24,4,10,30,11,27,9,6,15,16,13,20,18,17,14,21,19,25,5/E:(8,9)(10,11)/rA:33cCCCCOCCCCCCCCOCCNCOCOCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;s15;s16;s17;d18;s15s18;d20;s17;s22;s23;s24;s25;s16;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33NO5 |
All Atoms: | 66 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.0926 |
Area: | 741.624 |
Solvation: | -6.44802 |
Coulombic: | -50.3234 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 451.555 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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