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Chemical ID: 7022655
Chemical ID:
7022655
Name [?]:
5-(4-benzyloxyphenyl)-1-(2-dimethylaminoethyl)-4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCc4ccccc4)CCN(C)C)O
InChi [?]:
InChI=1/C31H34N2O5/c1-5-37-26-16-13-24(19-21(26)2)29(34)27-28(33(18-17-32(3)4)31(36)30(27)35)23-11-14-25(15-12-23)38-20-22-9-7-6-8-10-22/h6-16,19,28,35H,5,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,36,37,2,30,29,31,28,32,20,24,6,21,23,5,34,33,8,26,9,27,19,7,22,4,13,18,11,14,15,35,17,12,38,16,3,25/E:(3,4)(7,8)(9,10)(11,12)(14,15)/rA:38cCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;d28;s29;d30;d27s31;s17;s33;s34;s35;s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1191 |
Area: | 810.246 |
Solvation: | -7.13706 |
Coulombic: | -64.2301 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.24 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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