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Chemical ID: 6612759
Chemical ID:
6612759
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)Cc4cccnc4)O)OCC=C
InChi [?]:
InChI=1/C28H26N2O5/c1-4-14-35-22-11-12-23(18(2)15-22)26(31)24-25(20-7-9-21(34-3)10-8-20)30(28(33)27(24)32)17-19-6-5-13-29-16-19/h4-13,15-16,25,32H,1,14,17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:35,1,23,34,27,26,17,21,18,20,5,6,28,33,3,30,24,2,25,16,19,4,7,10,15,8,11,12,29,14,9,31,13,22,32/E:(7,8)(9,10)/rA:35cCCCCCCCCOCCCONCCCCCCCOCCCCCCNCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;d26;s27;d28;d25s29;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73044 |
Area: | 682.211 |
Solvation: | -7.32484 |
Coulombic: | -63.3348 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 2.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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