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

C25H22ClNO4 — CID 59549942

IUPACethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2Cc3c(OCc4ccccc4)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C25H22ClNO4/c1-2-30-23(28)14-17-8-10-19(11-9-17)27-15-20-22(13-12-21(26)24(20)25(27)29)31-16-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3
InChIKeyCXHAFNZHNOPSEL-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.18
Rot. Bonds7

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

ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (PubChem CID 59549942) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
PubChem CID59549942
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Nameethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2Cc3c(OCc4ccccc4)ccc(Cl)c3C2=O)cc1
InChIInChI=1S/C25H22ClNO4/c1-2-30-23(28)14-17-8-10-19(11-9-17)27-15-20-22(13-12-21(26)24(20)25(27)29)31-16-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3
InChIKeyCXHAFNZHNOPSEL-UHFFFAOYSA-N
XLogP5.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate (CID 59549942) is ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2Cc3c(OCc4ccccc4)ccc(Cl)c3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
The InChIKey is CXHAFNZHNOPSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-2-30-23(28)14-17-8-10-19(11-9-17)27-15-20-22(13-12-21(26)24(20)25(27)29)31-16-18-6-4-3-5-7-18/h3-13H,2,14-16H2,1H3.
What are the key properties of ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate has a molecular weight of 435.91 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 59549942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).