(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C18H14ClNO4 — CID 8914024

IUPAC(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(Cl)cc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO4/c1-10-7-12(19)8-11(2)16(10)24-15(21)9-20-17(22)13-5-3-4-6-14(13)18(20)23/h3-8H,9H2,1-2H3
InChIKeyLMGDVKQEAUXTMU-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.16
Rot. Bonds3

About (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 8914024) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID8914024
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(Cl)cc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO4/c1-10-7-12(19)8-11(2)16(10)24-15(21)9-20-17(22)13-5-3-4-6-14(13)18(20)23/h3-8H,9H2,1-2H3
InChIKeyLMGDVKQEAUXTMU-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7901050
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4538442
2-(1,3-dioxoisoindol-2-yl)acetyl chloride
CID 11031536
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771
ethyl 2-[(1E)-1-[(4-chlorophenyl)methylidene]-3-oxoisoindol-2-yl]acetate
CID 110188971
2-(2,6-dichlorophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951334
methyl 2-(5,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 18803788

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 8914024) is (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1cc(Cl)cc(C)c1OC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is LMGDVKQEAUXTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-10-7-12(19)8-11(2)16(10)24-15(21)9-20-17(22)13-5-3-4-6-14(13)18(20)23/h3-8H,9H2,1-2H3.
What are the key properties of (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 343.77 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 8914024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).