(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate

C16H11ClO3 — CID 7900850

IUPAC(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C16H11ClO3/c1-10-13-4-2-3-5-14(13)20-15(10)16(18)19-12-8-6-11(17)7-9-12/h2-9H,1H3
InChIKeyJUNBNYAREWHYLD-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.61
Rot. Bonds2

About (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate

(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7900850) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7900850
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C16H11ClO3/c1-10-13-4-2-3-5-14(13)20-15(10)16(18)19-12-8-6-11(17)7-9-12/h2-9H,1H3
InChIKeyJUNBNYAREWHYLD-UHFFFAOYSA-N
XLogP4.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8872899
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924585
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 175305783

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate (CID 7900850) is (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JUNBNYAREWHYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-10-13-4-2-3-5-14(13)20-15(10)16(18)19-12-8-6-11(17)7-9-12/h2-9H,1H3.
What are the key properties of (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate?
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 286.71 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7900850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).