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

C24H22ClNO4 — CID 156820853

IUPAC5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2ccc(OC)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C24H22ClNO4/c1-28-19-6-3-16(4-7-19)23(15-30-21-10-8-20(29-2)9-11-21)26-14-17-13-18(25)5-12-22(17)24(26)27/h3-13,23H,14-15H2,1-2H3
InChIKeyBXRATPSBMMCNTF-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.13
Rot. Bonds7

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

5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one (PubChem CID 156820853) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
PubChem CID156820853
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
SMILESCOc1ccc(OCC(c2ccc(OC)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C24H22ClNO4/c1-28-19-6-3-16(4-7-19)23(15-30-21-10-8-20(29-2)9-11-21)26-14-17-13-18(25)5-12-22(17)24(26)27/h3-13,23H,14-15H2,1-2H3
InChIKeyBXRATPSBMMCNTF-UHFFFAOYSA-N
XLogP5.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.13
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-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one (CID 156820853) is 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one is COc1ccc(OCC(c2ccc(OC)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1.
What is the InChIKey of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
The InChIKey is BXRATPSBMMCNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c1-28-19-6-3-16(4-7-19)23(15-30-21-10-8-20(29-2)9-11-21)26-14-17-13-18(25)5-12-22(17)24(26)27/h3-13,23H,14-15H2,1-2H3.
What are the key properties of 5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one?
5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one has a molecular weight of 423.90 g/mol, XLogP of 5.13, 7 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-methoxyphenyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).