5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one

C26H26ClNO4 — CID 156820773

IUPAC5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H26ClNO4/c1-17(2)32-23-7-4-18(5-8-23)25(16-31-22-11-9-21(30-3)10-12-22)28-15-19-14-20(27)6-13-24(19)26(28)29/h4-14,17,25H,15-16H2,1-3H3
InChIKeyASLWLGPVFYYNJI-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.91
Rot. Bonds8

About 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one

5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 156820773) has the molecular formula C26H26ClNO4 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID156820773
Molecular FormulaC26H26ClNO4
Molecular Weight451.95 g/mol
Exact Mass451.16
IUPAC Name5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H26ClNO4/c1-17(2)32-23-7-4-18(5-8-23)25(16-31-22-11-9-21(30-3)10-12-22)28-15-19-14-20(27)6-13-24(19)26(28)29/h4-14,17,25H,15-16H2,1-3H3
InChIKeyASLWLGPVFYYNJI-UHFFFAOYSA-N
XLogP5.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (CID 156820773) is 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is COc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is ASLWLGPVFYYNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4/c1-17(2)32-23-7-4-18(5-8-23)25(16-31-22-11-9-21(30-3)10-12-22)28-15-19-14-20(27)6-13-24(19)26(28)29/h4-14,17,25H,15-16H2,1-3H3.
What are the key properties of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 451.95 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).