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Chemical ID: 4402151
Chemical ID:
4402151
Name [?]:
5-(3,4-dichlorophenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C22H21Cl2NO5/c1-29-11-3-10-25-19(14-6-9-16(23)17(24)12-14)18(21(27)22(25)28)20(26)13-4-7-15(30-2)8-5-13/h4-9,12,19,27H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,4,16,20,24,17,19,25,5,3,28,15,23,18,26,27,8,7,13,9,10,30,29,6,14,12,11,2,21/E:(4,5)(7,8)/rA:30cCOCCCNCCCCOOCOCCCCCCOCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s7;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21Cl2NO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.84848 |
Area: | 667.356 |
Solvation: | -6.83541 |
Coulombic: | -58.4017 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 450.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.53 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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