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

C18H16O3 — CID 18872439

IUPAC(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc(OC(=O)Cc2coc3ccc(C)cc23)cc1
InChIInChI=1S/C18H16O3/c1-12-3-6-15(7-4-12)21-18(19)10-14-11-20-17-8-5-13(2)9-16(14)17/h3-9,11H,10H2,1-2H3
InChIKeyNMPRMMOZGULPLX-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.20
Rot. Bonds3

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

(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate (PubChem CID 18872439) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
PubChem CID18872439
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc(OC(=O)Cc2coc3ccc(C)cc23)cc1
InChIInChI=1S/C18H16O3/c1-12-3-6-15(7-4-12)21-18(19)10-14-11-20-17-8-5-13(2)9-16(14)17/h3-9,11H,10H2,1-2H3
InChIKeyNMPRMMOZGULPLX-UHFFFAOYSA-N
XLogP4.20
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.20
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-chlorophenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate
CID 18860472
(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
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
2-(5-methyl-1-benzofuran-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 18872348
2-(5-methyl-1-benzofuran-3-yl)-N'-(2-phenoxyacetyl)acetohydrazide
CID 18872422
N'-[2-(5-methyl-1-benzofuran-3-yl)acetyl]-2-phenylacetohydrazide
CID 18872421

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate (CID 18872439) is (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate is Cc1ccc(OC(=O)Cc2coc3ccc(C)cc23)cc1.
What is the InChIKey of (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is NMPRMMOZGULPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-12-3-6-15(7-4-12)21-18(19)10-14-11-20-17-8-5-13(2)9-16(14)17/h3-9,11H,10H2,1-2H3.
What are the key properties of (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate?
(4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 280.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(5-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 18872439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).