ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate

C26H22ClNO5 — CID 143626551

IUPACethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(COCc4ccccc4)c3C2=O)cc1
InChIInChI=1S/C26H22ClNO5/c1-2-33-22(29)14-17-8-11-20(12-9-17)28-25(30)23-19(10-13-21(27)24(23)26(28)31)16-32-15-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3
InChIKeyLVSHWQRKAGCFSA-UHFFFAOYSA-N
MW463.92 g/mol
LogP4.96
Rot. Bonds8

About ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate

ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate (PubChem CID 143626551) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
PubChem CID143626551
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Nameethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(COCc4ccccc4)c3C2=O)cc1
InChIInChI=1S/C26H22ClNO5/c1-2-33-22(29)14-17-8-11-20(12-9-17)28-25(30)23-19(10-13-21(27)24(23)26(28)31)16-32-15-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3
InChIKeyLVSHWQRKAGCFSA-UHFFFAOYSA-N
XLogP4.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 54.96
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

ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 59549947
ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549944
ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
2-[4-[4-chloro-7-(2,2-difluoroethoxy)-1,3-dioxoisoindol-2-yl]phenyl]acetic acid;ethyl 2-[4-[4-chloro-7-(2,2-difluoroethoxy)-1,3-dioxoisoindol-2-yl]phenyl]acetate
CID 158621503
ethyl 2-phenylacetate
CID 7590
ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate
CID 143626548
ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate
CID 71125436
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549958
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate
CID 58231513
ethyl 2-(4-phenyldiazenylphenyl)acetate
CID 86675520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate (CID 143626551) is ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(COCc4ccccc4)c3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate?
The InChIKey is LVSHWQRKAGCFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-2-33-22(29)14-17-8-11-20(12-9-17)28-25(30)23-19(10-13-21(27)24(23)26(28)31)16-32-15-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3.
What are the key properties of ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate?
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate has a molecular weight of 463.92 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 143626551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).