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

C18H14ClNO5 — CID 59549947

IUPACethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(O)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C18H14ClNO5/c1-2-25-14(22)9-10-3-5-11(6-4-10)20-17(23)15-12(19)7-8-13(21)16(15)18(20)24/h3-8,21H,2,9H2,1H3
InChIKeyWYGBPFYLOFKHDP-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.95
Rot. Bonds4

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

ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate (PubChem CID 59549947) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
PubChem CID59549947
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Nameethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(O)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C18H14ClNO5/c1-2-25-14(22)9-10-3-5-11(6-4-10)20-17(23)15-12(19)7-8-13(21)16(15)18(20)24/h3-8,21H,2,9H2,1H3
InChIKeyWYGBPFYLOFKHDP-UHFFFAOYSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
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-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-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549944
ethyl 2-[4-(4,9-dihexoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetate
CID 91084110
ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549942
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-(2,3-dichloro-4-hydroxyphenyl)acetate
CID 171030250
2-(4-aminophenyl)-4,7-dichloroisoindole-1,3-dione
CID 154274097
ethyl 2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 171030260
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 2-[4-[(5-chloro-2-hydroxybenzoyl)amino]phenyl]acetate
CID 76852556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate (CID 59549947) is ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(O)ccc(Cl)c3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate?
The InChIKey is WYGBPFYLOFKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5/c1-2-25-14(22)9-10-3-5-11(6-4-10)20-17(23)15-12(19)7-8-13(21)16(15)18(20)24/h3-8,21H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate has a molecular weight of 359.77 g/mol, XLogP of 2.95, 4 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-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 59549947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).