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Chemical ID: 4859129
Chemical ID:
4859129
Name [?]:
5-(4-chlorophenyl)-4-(3,4-dimethoxybenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(c(c2)OC)OC)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H25ClN2O5/c1-25(2)11-12-26-20(14-5-8-16(24)9-6-14)19(22(28)23(26)29)21(27)15-7-10-17(30-3)18(13-15)31-4/h5-10,13,20,28H,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,24,22,26,30,16,27,29,17,4,5,20,25,15,28,18,19,8,7,13,9,10,31,2,6,14,12,11,23,21/E:(1,2)(5,6)(8,9)/rA:31cCNCCCNCCCCOOCOCCCCCCOCOCCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10283 |
Area: | 664.134 |
Solvation: | -7.50052 |
Coulombic: | -62.024 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 444.908 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.24 |
LogP (Chemaxon): | -0.35 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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