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

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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).