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Chemical ID: 7022671
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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