Chemical ID: 7022671

CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCC
Chemical ID:
7022671
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCC
InChi [?]:
InChI=1/C27H34N2O5/c1-6-16-34-21-11-8-19(9-12-21)24-23(26(31)27(32)29(24)15-14-28(4)5)25(30)20-10-13-22(33-7-2)18(3)17-20/h8-13,17,24,31H,6-7,14-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,31,20,21,2,33,7,9,26,6,10,27,18,17,3,30,29,8,25,5,28,12,11,23,13,14,19,16,24,22,15,32,4/E:(4,5)(8,9)(11,12)/rA:34cCCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s29;s28;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N2O5
All Atoms:68
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.1272
Area:750.258
Solvation:-6.62926
Coulombic:-62.8835
Bond Count [?]
All:36
Single:27
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:466.569
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.31
LogP (Chemaxon):0.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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