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Chemical ID: 4126442
Chemical ID:
4126442
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCN(C)C)O
InChi [?]:
InChI=1/C25H28N2O4/c1-5-15-31-20-12-11-19(16-17(20)2)23(28)21-22(18-9-7-6-8-10-18)27(14-13-26(3)4)25(30)24(21)29/h5-12,16,22,29H,1,13-15H2,2-4H3
InChi Info:
AuxInfo=1/0/N:11,1,29,30,10,23,22,24,21,25,5,6,27,26,9,3,2,20,4,7,14,19,12,15,16,28,18,13,31,17,8/E:(3,4)(7,8)(9,10)/rA:31cCCCCCCCOCCCCOCCCONCCCCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5794 |
Area: | 679.216 |
Solvation: | -5.40096 |
Coulombic: | -57.818 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.81 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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