(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate

C17H13ClO3 — CID 18860472

IUPAC(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2occ(CC(=O)Oc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H13ClO3/c1-11-2-7-16-15(8-11)12(10-20-16)9-17(19)21-14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3
InChIKeyXQRNHPFOVOBFOT-UHFFFAOYSA-N
MW300.74 g/mol
LogP4.54
Rot. Bonds3

About (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate

(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate (PubChem CID 18860472) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
PubChem CID18860472
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Name(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2occ(CC(=O)Oc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C17H13ClO3/c1-11-2-7-16-15(8-11)12(10-20-16)9-17(19)21-14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3
InChIKeyXQRNHPFOVOBFOT-UHFFFAOYSA-N
XLogP4.54
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 54.54
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

(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18872439
(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate
CID 18860444
(4-fluorophenyl) 2-(5-ethyl-1-benzofuran-3-yl)acetate
CID 18860513
phenyl 2-(5-ethyl-1-benzofuran-3-yl)acetate
CID 18872556
N'-[2-(2,4-dichlorophenoxy)acetyl]-2-(5-methyl-1-benzofuran-3-yl)acetohydrazide
CID 18872423
2-(5-methyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 18872376
N,N-diethyl-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 110488649
4-[(5-methyl-1-benzofuran-3-yl)methoxy]phenol
CID 117185001
(4-methoxyphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18277245
(3-methyl-4-propan-2-ylphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7927183
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
2-(5-methyl-1-benzofuran-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 18872348

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate (CID 18860472) is (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate is Cc1ccc2occ(CC(=O)Oc3ccc(Cl)cc3)c2c1.
What is the InChIKey of (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is XQRNHPFOVOBFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-11-2-7-16-15(8-11)12(10-20-16)9-17(19)21-14-5-3-13(18)4-6-14/h2-8,10H,9H2,1H3.
What are the key properties of (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
(4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 300.74 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 18860472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).