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

C19H21ClO2 — CID 138982313

IUPAC(3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCC(C)(C)[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H21ClO2/c1-18(2,3)19-9-8-16(21)11-17(19)14(12-22-19)10-13-4-6-15(20)7-5-13/h4-10,17H,11-12H2,1-3H3/b14-10-/t17-,19-/m1/s1
InChIKeyONMGYEDFCJNYGW-YPESQQGISA-N
MW316.83 g/mol
LogP4.68
Rot. Bonds1

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

(3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 138982313) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID138982313
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name(3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESCC(C)(C)[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2
InChIInChI=1S/C19H21ClO2/c1-18(2,3)19-9-8-16(21)11-17(19)14(12-22-19)10-13-4-6-15(20)7-5-13/h4-10,17H,11-12H2,1-3H3/b14-10-/t17-,19-/m1/s1
InChIKeyONMGYEDFCJNYGW-YPESQQGISA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 138982313) is (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one is CC(C)(C)[C@@]12C=CC(=O)C[C@@H]1/C(=C\c1ccc(Cl)cc1)CO2.
What is the InChIKey of (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is ONMGYEDFCJNYGW-YPESQQGISA-N. The full InChI is InChI=1S/C19H21ClO2/c1-18(2,3)19-9-8-16(21)11-17(19)14(12-22-19)10-13-4-6-15(20)7-5-13/h4-10,17H,11-12H2,1-3H3/b14-10-/t17-,19-/m1/s1.
What are the key properties of (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 316.83 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aR,7aR)-7a-tert-butyl-3-[(4-chlorophenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 138982313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).