2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C19H15Cl2NO5 — CID 40698469

IUPAC2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(CCOC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H15Cl2NO5/c1-26-12-4-2-11(3-5-12)6-7-27-17(23)10-22-18(24)13-8-15(20)16(21)9-14(13)19(22)25/h2-5,8-9H,6-7,10H2,1H3
InChIKeyZLMAOOUXLWYTNX-UHFFFAOYSA-N
MW408.24 g/mol
LogP3.38
Rot. Bonds6

About 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 40698469) has the molecular formula C19H15Cl2NO5 and a molecular weight of 408.24 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID40698469
Molecular FormulaC19H15Cl2NO5
Molecular Weight408.24 g/mol
Exact Mass407.03
IUPAC Name2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(CCOC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1
InChIInChI=1S/C19H15Cl2NO5/c1-26-12-4-2-11(3-5-12)6-7-27-17(23)10-22-18(24)13-8-15(20)16(21)9-14(13)19(22)25/h2-5,8-9H,6-7,10H2,1H3
InChIKeyZLMAOOUXLWYTNX-UHFFFAOYSA-N
XLogP3.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 34579944
5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2490696
3-pyridin-3-ylpropyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 78772330
[2-(dimethylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 8630702
2-(4-methoxyphenyl)ethyl 2-(9-oxoacridin-10-yl)acetate
CID 46688678
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776787
2-(4-methoxyphenyl)ethyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630562
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55479058
2-(4-hydroxyphenyl)ethyl 3-(4-methoxyphenyl)propanoate
CID 155323267
2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 699193
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 46613597
2-(2,6-dichlorophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951334

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 40698469) is 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is COc1ccc(CCOC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZLMAOOUXLWYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO5/c1-26-12-4-2-11(3-5-12)6-7-27-17(23)10-22-18(24)13-8-15(20)16(21)9-14(13)19(22)25/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 408.24 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 40698469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).