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

C27H28ClNO4 — CID 156820814

IUPAC6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCCOc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C27H28ClNO4/c1-4-31-22-11-13-23(14-12-22)32-17-26(19-6-9-24(10-7-19)33-18(2)3)29-16-20-5-8-21(28)15-25(20)27(29)30/h5-15,18,26H,4,16-17H2,1-3H3
InChIKeyGIKPXMCKICVDTN-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.30
Rot. Bonds9

About 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one

6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 156820814) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID156820814
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCCOc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C27H28ClNO4/c1-4-31-22-11-13-23(14-12-22)32-17-26(19-6-9-24(10-7-19)33-18(2)3)29-16-20-5-8-21(28)15-25(20)27(29)30/h5-15,18,26H,4,16-17H2,1-3H3
InChIKeyGIKPXMCKICVDTN-UHFFFAOYSA-N
XLogP6.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one (CID 156820814) is 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is CCOc1ccc(OCC(c2ccc(OC(C)C)cc2)N2Cc3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is GIKPXMCKICVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-4-31-22-11-13-23(14-12-22)32-17-26(19-6-9-24(10-7-19)33-18(2)3)29-16-20-5-8-21(28)15-25(20)27(29)30/h5-15,18,26H,4,16-17H2,1-3H3.
What are the key properties of 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one?
6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 465.98 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).