Chemical ID: 7200660

CCCCOc1ccc(cc1C)C(=O)C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)C
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

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Experimental Annotations

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Descriptor Annotations

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