(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C22H13Cl2NO4 — CID 18276790

IUPAC(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C22H13Cl2NO4/c23-15-5-7-17(8-6-15)25-20(26)18-9-4-14(11-19(18)21(25)27)22(28)29-12-13-2-1-3-16(24)10-13/h1-11H,12H2
InChIKeyOTXFELTYRUCOJF-UHFFFAOYSA-N
MW426.26 g/mol
LogP5.15
Rot. Bonds4

About (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 18276790) has the molecular formula C22H13Cl2NO4 and a molecular weight of 426.26 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID18276790
Molecular FormulaC22H13Cl2NO4
Molecular Weight426.26 g/mol
Exact Mass425.02
IUPAC Name(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C22H13Cl2NO4/c23-15-5-7-17(8-6-15)25-20(26)18-9-4-14(11-19(18)21(25)27)22(28)29-12-13-2-1-3-16(24)10-13/h1-11H,12H2
InChIKeyOTXFELTYRUCOJF-UHFFFAOYSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[2-(4-chlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126188950
1,3-benzoxazol-2-ylmethyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 29404753
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16506188
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
(3-chlorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 65124799
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2527399

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 18276790) is (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCc1cccc(Cl)c1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OTXFELTYRUCOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO4/c23-15-5-7-17(8-6-15)25-20(26)18-9-4-14(11-19(18)21(25)27)22(28)29-12-13-2-1-3-16(24)10-13/h1-11H,12H2.
What are the key properties of (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 426.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 18276790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).