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Chemical ID: 7019213
Chemical ID:
7019213
Name [?]:
5-(4-dimethylaminophenyl)-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)N(C)C)Cc4ccncc4)O)C
InChi [?]:
InChI=1/C27H27N3O3/c1-17-5-6-18(2)22(15-17)25(31)23-24(20-7-9-21(10-8-20)29(3)4)30(27(33)26(23)32)16-19-11-13-28-14-12-19/h5-15,24,32H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,23,24,3,4,17,21,18,20,27,31,28,30,7,25,2,5,26,16,19,6,10,15,8,11,12,29,22,14,9,32,13/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCCCCCOCCCONCCCCCCCNCCCCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;d27;s28;d29;d26s30;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O3 |
All Atoms: | 60 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6958 |
Area: | 633.396 |
Solvation: | -5.13906 |
Coulombic: | -54.0736 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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