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Chemical ID: 6612716
Chemical ID:
6612716
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)Cc4cccnc4)O)OCC=C
InChi [?]:
InChI=1/C29H28N2O6/c1-5-13-37-21-9-10-22(18(2)14-21)27(32)25-26(20-8-11-23(35-3)24(15-20)36-4)31(29(34)28(25)33)17-19-7-6-12-30-16-19/h5-12,14-16,26,33H,1,13,17H2,2-4H3
InChi Info:
AuxInfo=1/0/N:37,1,25,23,36,29,28,17,5,6,18,30,35,3,21,32,26,2,27,16,4,7,19,20,10,15,8,11,12,31,14,9,33,13,24,22,34/rA:37cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCNCOOCCC/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;s14;s26;s27;d28;s29;d30;d27s31;s11;s4;s34;s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84127 |
Area: | 742.475 |
Solvation: | -8.72061 |
Coulombic: | -70.4984 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.19 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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