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Chemical ID: 7022798
Chemical ID:
7022798
Name [?]:
5-(4-benzyloxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCc4ccccc4)CCN(C)C)O)OC
InChi [?]:
InChI=1/C31H34N2O6/c1-20-17-23(37-4)12-13-24(20)29(34)27-28(33(16-15-32(2)3)31(36)30(27)35)22-11-14-25(26(18-22)38-5)39-19-21-9-7-6-8-10-21/h6-14,17-18,28,35H,15-16,19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,35,36,39,23,29,28,30,27,31,17,5,6,18,33,32,3,21,25,2,26,16,4,7,19,20,10,15,8,11,12,34,14,9,37,13,38,22,24/E:(2,3)(7,8)(9,10)/rA:39cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCCNCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s14;s32;s33;s34;s34;s11;s4;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O6 |
All Atoms: | 73 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.241 |
Area: | 798.289 |
Solvation: | -8.71618 |
Coulombic: | -70.8802 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.68 |
LogP (Chemaxon): | 1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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