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

C25H21Cl2NO5 — CID 59549958

IUPACethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(OCc4ccccc4)ccc(Cl)c3C2O)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO5/c1-2-32-21(29)13-16-8-10-19(18(27)12-16)28-24(30)22-17(26)9-11-20(23(22)25(28)31)33-14-15-6-4-3-5-7-15/h3-12,24,30H,2,13-14H2,1H3
InChIKeyWAHJOFSXJOOJRS-UHFFFAOYSA-N
MW486.35 g/mol
LogP5.33
Rot. Bonds7

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

ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (PubChem CID 59549958) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
PubChem CID59549958
Molecular FormulaC25H21Cl2NO5
Molecular Weight486.35 g/mol
Exact Mass485.08
IUPAC Nameethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(OCc4ccccc4)ccc(Cl)c3C2O)c(Cl)c1
InChIInChI=1S/C25H21Cl2NO5/c1-2-32-21(29)13-16-8-10-19(18(27)12-16)28-24(30)22-17(26)9-11-20(23(22)25(28)31)33-14-15-6-4-3-5-7-15/h3-12,24,30H,2,13-14H2,1H3
InChIKeyWAHJOFSXJOOJRS-UHFFFAOYSA-N
XLogP5.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549944
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-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 143658080
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 58399572
ethyl 2-[4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 58012511
ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 58012478
ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
CID 25179836
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-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (CID 59549958) is ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(OCc4ccccc4)ccc(Cl)c3C2O)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The InChIKey is WAHJOFSXJOOJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c1-2-32-21(29)13-16-8-10-19(18(27)12-16)28-24(30)22-17(26)9-11-20(23(22)25(28)31)33-14-15-6-4-3-5-7-15/h3-12,24,30H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate has a molecular weight of 486.35 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(7-chloro-1-hydroxy-3-oxo-4-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 59549958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).