Chemical ID: 4402151

COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3ccc(c(c3)Cl)Cl
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

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Descriptor Annotations

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