Chemical ID: 4540760

CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)OCC(=O)c4ccc(cc4)Cl
Chemical ID:
4540760
Name [?]:
[2-(4-chlorophenyl)-2-oxo-ethyl] 3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILES [?]:
CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)OCC(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H20ClNO5/c1-14-5-10-19-20(11-14)23(29)26(22(19)28)18-4-2-3-16(12-18)24(30)31-13-21(27)15-6-8-17(25)9-7-15/h2-9,12,19-20H,10-11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,3,26,30,27,29,4,7,18,22,2,25,17,28,13,5,6,23,11,8,19,31,10,24,12,9,20,21/E:(6,7)(8,9)/rA:31cCCCCCCCCONCOCCCCCCCOOCCOCCCCCCCl/rB:s1;d2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H20ClNO5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:11.7103
Area:660.119
Solvation:-4.79266
Coulombic:-53.2578
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:437.872
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.55
LogP (Chemaxon):3.29

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Descriptor Annotations

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