Chemical ID: 4815093

Cc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(c(c3)C)OCC(C)C
Chemical ID:
4815093
Name [?]:
3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(c(c3)C)OCC(C)C
InChi [?]:
InChI=1/C27H33NO5/c1-17(2)16-33-22-12-11-21(15-19(22)4)25(29)23-24(20-9-7-18(3)8-10-20)28(13-6-14-32-5)27(31)26(23)30/h7-12,15,17,24,30H,6,13-14,16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:32,33,1,28,18,15,3,7,4,6,23,24,14,16,27,30,31,2,26,5,22,25,9,8,20,10,11,13,21,19,12,17,29/E:(1,2)(7,8)(9,10)/rA:33cCCCCCCCCCCCONCCCOCOCOCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s8s11;s13;s14;s15;s16;s17;s10;s9;d20;s20;s22;d23;s24;d25;d22s26;s26;s25;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33NO5
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.0065
Area:735.344
Solvation:-6.37709
Coulombic:-59.2026
Bond Count [?]
All:35
Single:26
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:451.555
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.02
LogP (Chemaxon):4.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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