Chemical ID: 5672308

COCCN1C(C(=C(c2ccc(cc2)OC)O)C(=O)C1=O)c3cccc(c3)Cl
Chemical ID:
5672308
Name [?]:
5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)OC)O)C(=O)C1=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-15(22)12-14)17(20(25)21(23)26)19(24)13-6-8-16(28-2)9-7-13/h3-9,12,18,24H,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,24,23,25,10,14,11,13,4,3,27,9,22,26,12,7,6,8,18,20,28,5,17,19,21,2,15/E:(6,7)(8,9)/rA:28cCOCCNCCCCCCCCCOCOCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s8;s7;d18;s5s18;d20;s6;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20ClNO5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:7.91823
Area:542.19
Solvation:-5.63653
Coulombic:-59.2069
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:401.84
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.9
LogP (Chemaxon):1.87

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Descriptor Annotations

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