methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

C18H20ClNO4 — CID 24791454

IUPACmethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1
InChIInChI=1S/C18H20ClNO4/c1-10-8-13-11(2)15(24-16(13)14(19)9-10)17(21)20-6-4-12(5-7-20)18(22)23-3/h8-9,12H,4-7H2,1-3H3
InChIKeyFOMMVSCGFZIYMD-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.73
Rot. Bonds2

About methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate

methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate (PubChem CID 24791454) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
PubChem CID24791454
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Namemethyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1
InChIInChI=1S/C18H20ClNO4/c1-10-8-13-11(2)15(24-16(13)14(19)9-10)17(21)20-6-4-12(5-7-20)18(22)23-3/h8-9,12H,4-7H2,1-3H3
InChIKeyFOMMVSCGFZIYMD-UHFFFAOYSA-N
XLogP3.73
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate (CID 24791454) is methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)CC1.
What is the InChIKey of methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is FOMMVSCGFZIYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-10-8-13-11(2)15(24-16(13)14(19)9-10)17(21)20-6-4-12(5-7-20)18(22)23-3/h8-9,12H,4-7H2,1-3H3.
What are the key properties of methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate?
methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-chloro-3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 24791454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).