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Chemical ID: 7022654
Chemical ID:
7022654
Name [?]:
5-(4-benzyloxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCc4ccccc4)CCN(C)C)O
InChi [?]:
InChI=1/C30H32N2O5/c1-20-18-23(12-15-25(20)36-4)28(33)26-27(32(17-16-31(2)3)30(35)29(26)34)22-10-13-24(14-11-22)37-19-21-8-6-5-7-9-21/h5-15,18,27,34H,16-17,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,36,9,29,28,30,27,31,19,23,5,20,22,6,33,32,3,25,2,26,18,4,21,7,12,17,10,13,14,34,16,11,37,15,8,24/E:(2,3)(6,7)(8,9)(10,11)(13,14)/rA:37cCCCCCCCOCCOCCCONCCCCCCCOCCCCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;s16;s32;s33;s34;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2852 |
Area: | 781.475 |
Solvation: | -7.25165 |
Coulombic: | -63.9621 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.82 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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