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Chemical ID: 6614002
Chemical ID:
6614002
Name [?]:
5-(3,4-dichlorophenyl)-1-(3-dimethylaminopropyl)-4-(4-ethoxy-3-methyl-benzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)Cl)Cl)CCCN(C)C)O
InChi [?]:
InChI=1/C25H28Cl2N2O4/c1-5-33-20-10-8-17(13-15(20)2)23(30)21-22(16-7-9-18(26)19(27)14-16)29(25(32)24(21)31)12-6-11-28(3)4/h7-10,13-14,22,31H,5-6,11-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,31,32,2,28,20,6,21,5,29,27,8,24,9,19,7,22,23,4,13,18,11,14,15,26,25,30,17,12,33,16,3/E:(3,4)/rA:33cCCOCCCCCCCCOCCCONCCCCCCCClClCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s17;s27;s28;s29;s30;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28Cl2N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.169 |
Area: | 750.012 |
Solvation: | -5.58133 |
Coulombic: | -55.9886 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 491.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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