(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

C20H18O3 — CID 18268972

IUPAC(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
SMILESCc1ccccc1OC(=O)Cc1coc2cc3c(cc12)CCC3
InChIInChI=1S/C20H18O3/c1-13-5-2-3-8-18(13)23-20(21)11-16-12-22-19-10-15-7-4-6-14(15)9-17(16)19/h2-3,5,8-10,12H,4,6-7,11H2,1H3
InChIKeyVMTIHQFVNSONKT-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.38
Rot. Bonds3

About (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate

(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (PubChem CID 18268972) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
PubChem CID18268972
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
SMILESCc1ccccc1OC(=O)Cc1coc2cc3c(cc12)CCC3
InChIInChI=1S/C20H18O3/c1-13-5-2-3-8-18(13)23-20(21)11-16-12-22-19-10-15-7-4-6-14(15)9-17(16)19/h2-3,5,8-10,12H,4,6-7,11H2,1H3
InChIKeyVMTIHQFVNSONKT-UHFFFAOYSA-N
XLogP4.38
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The IUPAC name of (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate (CID 18268972) is (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate.
What is the SMILES notation for (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The canonical SMILES for (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is Cc1ccccc1OC(=O)Cc1coc2cc3c(cc12)CCC3.
What is the InChIKey of (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
The InChIKey is VMTIHQFVNSONKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-13-5-2-3-8-18(13)23-20(21)11-16-12-22-19-10-15-7-4-6-14(15)9-17(16)19/h2-3,5,8-10,12H,4,6-7,11H2,1H3.
What are the key properties of (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate?
(2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate has a molecular weight of 306.36 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate is sourced from PubChem (CID 18268972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).