ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate

C26H21Cl2NO5 — CID 143626548

IUPACethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4C)c3C2=O)c(Cl)c1
InChIInChI=1S/C26H21Cl2NO5/c1-3-33-22(30)13-16-8-10-20(19(28)12-16)29-25(31)23-18(27)9-11-21(24(23)26(29)32)34-14-17-7-5-4-6-15(17)2/h4-12H,3,13-14H2,1-2H3
InChIKeyAHEUCBRKTTWFSS-UHFFFAOYSA-N
MW498.36 g/mol
LogP5.79
Rot. Bonds7

About ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate

ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate (PubChem CID 143626548) has the molecular formula C26H21Cl2NO5 and a molecular weight of 498.36 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate
PubChem CID143626548
Molecular FormulaC26H21Cl2NO5
Molecular Weight498.36 g/mol
Exact Mass497.08
IUPAC Nameethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4C)c3C2=O)c(Cl)c1
InChIInChI=1S/C26H21Cl2NO5/c1-3-33-22(30)13-16-8-10-20(19(28)12-16)29-25(31)23-18(27)9-11-21(24(23)26(29)32)34-14-17-7-5-4-6-15(17)2/h4-12H,3,13-14H2,1-2H3
InChIKeyAHEUCBRKTTWFSS-UHFFFAOYSA-N
XLogP5.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-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-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
CID 25179836
ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate
CID 71125436
2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetic acid;ethyl 2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetate
CID 159017944
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551
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-[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
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 1-(2-chlorophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate (CID 143626548) is ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCc4ccccc4C)c3C2=O)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate?
The InChIKey is AHEUCBRKTTWFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO5/c1-3-33-22(30)13-16-8-10-20(19(28)12-16)29-25(31)23-18(27)9-11-21(24(23)26(29)32)34-14-17-7-5-4-6-15(17)2/h4-12H,3,13-14H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate?
ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate has a molecular weight of 498.36 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 143626548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).