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Chemical ID: 7019204
Chemical ID:
7019204
Name [?]:
5-(4-allyloxyphenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC=C)Cc4ccncc4)O)C
InChi [?]:
InChI=1/C28H26N2O4/c1-4-15-34-22-9-7-21(8-10-22)25-24(26(31)23-16-18(2)5-6-19(23)3)27(32)28(33)30(25)17-20-11-13-29-14-12-20/h4-14,16,25,32H,1,15,17H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,34,24,3,4,17,21,18,20,28,32,29,31,23,7,26,2,5,27,16,19,6,10,15,8,11,12,30,14,9,33,13,22/E:(7,8)(9,10)(11,12)(13,14)/rA:34cCCCCCCCCOCCCONCCCCCCCOCCCCCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s14;s26;s27;d28;s29;d30;d27s31;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O4 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4612 |
Area: | 661.182 |
Solvation: | -6.06833 |
Coulombic: | -56.8848 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.06 |
LogP (Chemaxon): | 3.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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