(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

C16H15ClO2 — CID 122393191

IUPAC(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2
InChIInChI=1S/C16H15ClO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyKMYFGBVWLFGXQR-YHTPHNNESA-N
MW274.75 g/mol
LogP3.66
Rot. Bonds1

About (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one

(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 122393191) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
PubChem CID122393191
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2
InChIInChI=1S/C16H15ClO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1
InChIKeyKMYFGBVWLFGXQR-YHTPHNNESA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one (CID 122393191) is (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is C[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2.
What is the InChIKey of (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is KMYFGBVWLFGXQR-YHTPHNNESA-N. The full InChI is InChI=1S/C16H15ClO2/c1-16-7-6-14(18)9-15(16)12(10-19-16)8-11-2-4-13(17)5-3-11/h2-8,15H,9-10H2,1H3/b12-8-/t15-,16-/m1/s1.
What are the key properties of (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 274.75 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-3-[(4-chlorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 122393191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).