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Chemical ID: 4857119
Chemical ID:
4857119
Name [?]:
methyl 4-[1-(2-dimethylaminoethyl)-4-hydroxy-3-(3-methoxybenzoyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C24H26N2O6/c1-25(2)12-13-26-20(15-8-10-16(11-9-15)24(30)32-4)19(22(28)23(26)29)21(27)17-6-5-7-18(14-17)31-3/h5-11,14,20,28H,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,22,32,17,16,18,24,28,25,27,4,5,20,23,26,15,19,8,7,13,9,10,29,2,6,14,12,11,30,21,31/E:(1,2)(8,9)(10,11)/rA:32cCNCCCNCCCCOOCOCCCCCCOCCCCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s7;s23;d24;s25;d26;d23s27;s26;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3838 |
Area: | 672.736 |
Solvation: | -6.43463 |
Coulombic: | -74.7729 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 438.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.9 |
LogP (Chemaxon): | -1.05 |
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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