methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate

C17H13ClO3 — CID 57025261

IUPACmethyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1oc(Cl)c2cc(C)ccc12
InChIInChI=1S/C17H13ClO3/c1-10-7-8-12-14(9-10)16(18)21-15(12)11-5-3-4-6-13(11)17(19)20-2/h3-9H,1-2H3
InChIKeyFAPUGPOJRPMNDL-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.85
Rot. Bonds2

About methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate

methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate (PubChem CID 57025261) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate
PubChem CID57025261
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1oc(Cl)c2cc(C)ccc12
InChIInChI=1S/C17H13ClO3/c1-10-7-8-12-14(9-10)16(18)21-15(12)11-5-3-4-6-13(11)17(19)20-2/h3-9H,1-2H3
InChIKeyFAPUGPOJRPMNDL-UHFFFAOYSA-N
XLogP4.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate?
The IUPAC name of methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate (CID 57025261) is methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate.
What is the SMILES notation for methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate?
The canonical SMILES for methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate is COC(=O)c1ccccc1-c1oc(Cl)c2cc(C)ccc12.
What is the InChIKey of methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate?
The InChIKey is FAPUGPOJRPMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-10-7-8-12-14(9-10)16(18)21-15(12)11-5-3-4-6-13(11)17(19)20-2/h3-9H,1-2H3.
What are the key properties of methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate?
methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate has a molecular weight of 300.74 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoate is sourced from PubChem (CID 57025261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).