Chemical ID: 5691058

CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)O)C(=O)C(=O)N2CCC(=O)O
Chemical ID:
5691058
Name [?]:
3-[3-[(4-chlorophenyl)-hydroxy-methylene]-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-1-yl]propanoic acid
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(c3ccc(cc3)Cl)O)C(=O)C(=O)N2CCC(=O)O
InChi [?]:
InChI=1/C22H20ClNO6/c1-2-30-16-9-5-13(6-10-16)19-18(20(27)14-3-7-15(23)8-4-14)21(28)22(29)24(19)12-11-17(25)26/h3-10,19,27H,2,11-12H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,14,18,6,8,15,17,5,9,27,26,7,13,16,4,28,11,10,12,21,23,19,25,29,30,20,22,24,3/E:(3,4)(5,6)(7,8)(9,10)(25,26)/rA:30cCCOCCCCCCCCCCCCCCCClOCOCONCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s12;s11;d21;s21;d23;s10s23;s25;s26;s27;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20ClNO6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.73861
Area:635.2
Solvation:-6.14139
Coulombic:-77.0916
Bond Count [?]
All:32
Single:22
Double:10
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:429.85
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.06
LogP (Chemaxon):2.1

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Descriptor Annotations

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