4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one

C22H23ClN2O3 — CID 146526491

IUPAC4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O
InChIInChI=1S/C22H23ClN2O3/c1-12(2)24-11-18-16(21(24)26)9-8-14(20(18)23)13(3)25-10-17-15(22(25)27)6-5-7-19(17)28-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyNLXCJVSDRHMSBH-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.43
Rot. Bonds4

About 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one

4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 146526491) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one
PubChem CID146526491
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O
InChIInChI=1S/C22H23ClN2O3/c1-12(2)24-11-18-16(21(24)26)9-8-14(20(18)23)13(3)25-10-17-15(22(25)27)6-5-7-19(17)28-4/h5-9,12-13H,10-11H2,1-4H3
InChIKeyNLXCJVSDRHMSBH-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one (CID 146526491) is 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one is COc1cccc2c1CN(C(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O.
What is the InChIKey of 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is NLXCJVSDRHMSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-12(2)24-11-18-16(21(24)26)9-8-14(20(18)23)13(3)25-10-17-15(22(25)27)6-5-7-19(17)28-4/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one?
4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 398.89 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(7-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 146526491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).