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Chemical ID: 4857503
Chemical ID:
4857503
Name [?]:
4-(4-chlorobenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-methoxy-4-propoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C25H29ClN2O5/c1-5-14-33-19-11-8-17(15-20(19)32-4)22-21(23(29)16-6-9-18(26)10-7-16)24(30)25(31)28(22)13-12-27(2)3/h6-11,15,22,30H,5,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,23,12,2,28,32,7,29,31,6,20,19,3,9,27,8,30,5,10,14,13,25,15,16,33,21,18,26,24,17,11,4/E:(2,3)(6,7)(9,10)/rA:33cCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29ClN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5932 |
Area: | 733.309 |
Solvation: | -7.73949 |
Coulombic: | -62.5017 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 472.961 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.02 |
LogP (Chemaxon): | 0.46 |
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.
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