6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one

C19H22INO2 — CID 71654830

IUPAC6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one
SMILESCC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C19H22INO2/c1-13-7-5-6-10-16(13)23-17-12-15(21-19(22)18(17)20)11-14-8-3-2-4-9-14/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,21,22)
InChIKeyMYABXEXZTGUJKK-UHFFFAOYSA-N
MW423.29 g/mol
LogP4.53
Rot. Bonds4

About 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one

6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one (PubChem CID 71654830) has the molecular formula C19H22INO2 and a molecular weight of 423.29 g/mol. Its IUPAC name is 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one
PubChem CID71654830
Molecular FormulaC19H22INO2
Molecular Weight423.29 g/mol
Exact Mass423.07
IUPAC Name6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one
SMILESCC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C19H22INO2/c1-13-7-5-6-10-16(13)23-17-12-15(21-19(22)18(17)20)11-14-8-3-2-4-9-14/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,21,22)
InChIKeyMYABXEXZTGUJKK-UHFFFAOYSA-N
XLogP4.53
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one?
The IUPAC name of 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one (CID 71654830) is 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one.
What is the SMILES notation for 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one?
The canonical SMILES for 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one is CC1CCCCC1Oc1cc(Cc2ccccc2)[nH]c(=O)c1I.
What is the InChIKey of 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one?
The InChIKey is MYABXEXZTGUJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO2/c1-13-7-5-6-10-16(13)23-17-12-15(21-19(22)18(17)20)11-14-8-3-2-4-9-14/h2-4,8-9,12-13,16H,5-7,10-11H2,1H3,(H,21,22).
What are the key properties of 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one?
6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one has a molecular weight of 423.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-iodo-4-(2-methylcyclohexyl)oxy-1H-pyridin-2-one is sourced from PubChem (CID 71654830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).