methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

C11H11ClO3 — CID 170045127

IUPACmethyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1Cl)OCC2
InChIInChI=1S/C11H11ClO3/c1-6-5-8(11(13)14-2)9(12)10-7(6)3-4-15-10/h5H,3-4H2,1-2H3
InChIKeyMSYSFDQBNOBVTN-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.37
Rot. Bonds1

About methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate

methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 170045127) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID170045127
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namemethyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1Cl)OCC2
InChIInChI=1S/C11H11ClO3/c1-6-5-8(11(13)14-2)9(12)10-7(6)3-4-15-10/h5H,3-4H2,1-2H3
InChIKeyMSYSFDQBNOBVTN-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate (CID 170045127) is methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is COC(=O)c1cc(C)c2c(c1Cl)OCC2.
What is the InChIKey of methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is MSYSFDQBNOBVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-6-5-8(11(13)14-2)9(12)10-7(6)3-4-15-10/h5H,3-4H2,1-2H3.
What are the key properties of methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate?
methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 226.66 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-methyl-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 170045127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).