ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate

C25H22ClNO5 — CID 59549944

IUPACethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4)c3C2O)cc1
InChIInChI=1S/C25H22ClNO5/c1-2-31-21(28)14-16-8-10-18(11-9-16)27-24(29)22-19(26)12-13-20(23(22)25(27)30)32-15-17-6-4-3-5-7-17/h3-13,25,30H,2,14-15H2,1H3
InChIKeyZJWMDQLSWQWZRC-UHFFFAOYSA-N
MW451.91 g/mol
LogP4.68
Rot. Bonds7

About ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate

ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (PubChem CID 59549944) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
PubChem CID59549944
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4)c3C2O)cc1
InChIInChI=1S/C25H22ClNO5/c1-2-31-21(28)14-16-8-10-18(11-9-16)27-24(29)22-19(26)12-13-20(23(22)25(27)30)32-15-17-6-4-3-5-7-17/h3-13,25,30H,2,14-15H2,1H3
InChIKeyZJWMDQLSWQWZRC-UHFFFAOYSA-N
XLogP4.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate with MolForge

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Related Compounds

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-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551
ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 59549947
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
2-[4-(7-chloro-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetic acid
CID 24769378
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-[4-[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108672277
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917
ethyl 2-[4-[4-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 143759231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (CID 59549944) is ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4)c3C2O)cc1.
What is the InChIKey of ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The InChIKey is ZJWMDQLSWQWZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-2-31-21(28)14-16-8-10-18(11-9-16)27-24(29)22-19(26)12-13-20(23(22)25(27)30)32-15-17-6-4-3-5-7-17/h3-13,25,30H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate has a molecular weight of 451.91 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 59549944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).