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Chemical ID: 4647879
Chemical ID:
4647879
Name [?]:
5-(3-chlorophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isopropoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Cl)CCCN(C)C)O
InChi [?]:
InChI=1/C25H29ClN2O4/c1-16(2)32-20-11-9-17(10-12-20)23(29)21-22(18-7-5-8-19(26)15-18)28(25(31)24(21)30)14-6-13-27(3)4/h5,7-12,15-16,22,30H,6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,30,31,21,27,20,22,7,9,6,10,28,26,24,2,8,19,23,5,13,18,11,14,15,25,29,17,12,32,16,4/E:(1,2)(3,4)(9,10)(11,12)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCClCCCNCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s17;s26;s27;s28;s29;s29;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29ClN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5933 |
Area: | 717.807 |
Solvation: | -5.35191 |
Coulombic: | -56.4063 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.962 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.83 |
LogP (Chemaxon): | 0.37 |
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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