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

C23H25ClN2O3 — CID 135216658

IUPAC4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C(C)(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O
InChIInChI=1S/C23H25ClN2O3/c1-13(2)25-11-17-15(21(25)27)9-10-18(20(17)24)23(3,4)26-12-16-14(22(26)28)7-6-8-19(16)29-5/h6-10,13H,11-12H2,1-5H3
InChIKeyLGAXBYKWAZPNOY-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.60
Rot. Bonds4

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

4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one (PubChem CID 135216658) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one
PubChem CID135216658
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one
SMILESCOc1cccc2c1CN(C(C)(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O
InChIInChI=1S/C23H25ClN2O3/c1-13(2)25-11-17-15(21(25)27)9-10-18(20(17)24)23(3,4)26-12-16-14(22(26)28)7-6-8-19(16)29-5/h6-10,13H,11-12H2,1-5H3
InChIKeyLGAXBYKWAZPNOY-UHFFFAOYSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one?
The IUPAC name of 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one (CID 135216658) is 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one?
The canonical SMILES for 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one is COc1cccc2c1CN(C(C)(C)c1ccc3c(c1Cl)CN(C(C)C)C3=O)C2=O.
What is the InChIKey of 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one?
The InChIKey is LGAXBYKWAZPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-13(2)25-11-17-15(21(25)27)9-10-18(20(17)24)23(3,4)26-12-16-14(22(26)28)7-6-8-19(16)29-5/h6-10,13H,11-12H2,1-5H3.
What are the key properties of 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one?
4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one has a molecular weight of 412.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(7-methoxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-2-propan-2-yl-3H-isoindol-1-one is sourced from PubChem (CID 135216658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).