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Chemical ID: 4858961
Chemical ID:
4858961
Name [?]:
4-(4-allyloxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3cccnc3
InChi [?]:
InChI=1/C24H27N3O4/c1-4-15-31-19-10-8-17(9-11-19)22(28)20-21(18-7-5-12-25-16-18)27(24(30)23(20)29)14-6-13-26(2)3/h4-5,7-12,16,21,29H,1,6,13-15H2,2-3H3
InChi Info:
AuxInfo=1/0/N:25,1,3,24,28,5,27,17,21,18,20,29,4,6,23,31,16,26,19,9,8,14,10,11,30,2,7,15,13,12,22/E:(2,3)(8,9)(10,11)/rA:31cCNCCCCNCCCCOOCOCCCCCCOCCCCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2835 |
Area: | 662.593 |
Solvation: | -6.28138 |
Coulombic: | -60.2407 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 421.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.69 |
LogP (Chemaxon): | -1.45 |
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
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