(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate

C19H22O3 — CID 134852597

IUPAC(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(-c2ccccc2)oc2c1CCCC2
InChIInChI=1S/C19H22O3/c1-19(2,3)18(20)22-17-14-11-7-8-12-15(14)21-16(17)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyQTPVVWDGNQYPGG-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.78
Rot. Bonds2

About (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate

(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate (PubChem CID 134852597) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate
PubChem CID134852597
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(-c2ccccc2)oc2c1CCCC2
InChIInChI=1S/C19H22O3/c1-19(2,3)18(20)22-17-14-11-7-8-12-15(14)21-16(17)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKeyQTPVVWDGNQYPGG-UHFFFAOYSA-N
XLogP4.78
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate (CID 134852597) is (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1c(-c2ccccc2)oc2c1CCCC2.
What is the InChIKey of (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate?
The InChIKey is QTPVVWDGNQYPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,3)18(20)22-17-14-11-7-8-12-15(14)21-16(17)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3.
What are the key properties of (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate?
(2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate has a molecular weight of 298.38 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-4,5,6,7-tetrahydro-1-benzofuran-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 134852597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).