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Chemical ID: 5272241
Chemical ID:
5272241
Name [?]:
5-(4-chlorophenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isopropoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCN(C)C)O
InChi [?]:
InChI=1/C24H27ClN2O4/c1-15(2)31-19-11-7-17(8-12-19)22(28)20-21(16-5-9-18(25)10-6-16)27(14-13-26(3)4)24(30)23(20)29/h5-12,15,21,29H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,29,30,20,24,7,9,21,23,6,10,27,26,2,19,8,22,5,13,18,11,14,15,25,28,17,12,31,16,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCOCCCCCCCOCCCONCCCCCCCClCCNCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1071 |
Area: | 690.677 |
Solvation: | -5.15986 |
Coulombic: | -56.678 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.935 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 0.66 |
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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