(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate

C16H9Cl2NO4 — CID 4215357

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H9Cl2NO4/c17-10-5-9(6-11(18)7-10)16(22)23-8-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-7H,8H2
InChIKeyXKCIZKJDXYHNSH-UHFFFAOYSA-N
MW350.16 g/mol
LogP3.40
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate

(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate (PubChem CID 4215357) has the molecular formula C16H9Cl2NO4 and a molecular weight of 350.16 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
PubChem CID4215357
Molecular FormulaC16H9Cl2NO4
Molecular Weight350.16 g/mol
Exact Mass348.99
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H9Cl2NO4/c17-10-5-9(6-11(18)7-10)16(22)23-8-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-7H,8H2
InChIKeyXKCIZKJDXYHNSH-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.40
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

(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
(1,3-dioxoisoindol-2-yl)methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3664282
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-4-nitrobenzoate
CID 7759660
(1,3-dioxoisoindol-2-yl)methyl naphthalene-1-carboxylate
CID 3380450
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
4-chloro-2-[(1,3-dioxoisoindol-2-yl)methoxy]benzoic acid
CID 134093288
(1,3-dioxoisoindol-2-yl)methyl 4-oxochromene-2-carboxylate
CID 7765330
(1,3-dioxoisoindol-2-yl)methyl 2-(methylamino)benzoate
CID 16596143
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate (CID 4215357) is (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate?
The InChIKey is XKCIZKJDXYHNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO4/c17-10-5-9(6-11(18)7-10)16(22)23-8-19-14(20)12-3-1-2-4-13(12)15(19)21/h1-7H,8H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate?
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate has a molecular weight of 350.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate is sourced from PubChem (CID 4215357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).