5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione

C20H22ClNO3 — CID 71602431

IUPAC5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione
SMILESCC(C)CC1(C)OC(=O)c2c1ccn(CCc1ccc(Cl)cc1)c2=O
InChIInChI=1S/C20H22ClNO3/c1-13(2)12-20(3)16-9-11-22(18(23)17(16)19(24)25-20)10-8-14-4-6-15(21)7-5-14/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyUBHVMSNKBYRHMI-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.18
Rot. Bonds5

About 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione

5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione (PubChem CID 71602431) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione
PubChem CID71602431
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione
SMILESCC(C)CC1(C)OC(=O)c2c1ccn(CCc1ccc(Cl)cc1)c2=O
InChIInChI=1S/C20H22ClNO3/c1-13(2)12-20(3)16-9-11-22(18(23)17(16)19(24)25-20)10-8-14-4-6-15(21)7-5-14/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyUBHVMSNKBYRHMI-UHFFFAOYSA-N
XLogP4.18
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione?
The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione (CID 71602431) is 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione is CC(C)CC1(C)OC(=O)c2c1ccn(CCc1ccc(Cl)cc1)c2=O.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione?
The InChIKey is UBHVMSNKBYRHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-13(2)12-20(3)16-9-11-22(18(23)17(16)19(24)25-20)10-8-14-4-6-15(21)7-5-14/h4-7,9,11,13H,8,10,12H2,1-3H3.
What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione?
5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione has a molecular weight of 359.85 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(2-methylpropyl)furo[3,4-c]pyridine-3,4-dione is sourced from PubChem (CID 71602431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).