(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one

C15H15BrO3 — CID 134093010

IUPAC(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one
SMILESCC1(C)Cc2cc(Br)cc(/C=C3\CCOC3=O)c2O1
InChIInChI=1S/C15H15BrO3/c1-15(2)8-11-7-12(16)6-10(13(11)19-15)5-9-3-4-18-14(9)17/h5-7H,3-4,8H2,1-2H3/b9-5+
InChIKeyDFDVJBIMXVVDDZ-WEVVVXLNSA-N
MW323.19 g/mol
LogP3.49
Rot. Bonds1

About (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one

(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one (PubChem CID 134093010) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one
PubChem CID134093010
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one
SMILESCC1(C)Cc2cc(Br)cc(/C=C3\CCOC3=O)c2O1
InChIInChI=1S/C15H15BrO3/c1-15(2)8-11-7-12(16)6-10(13(11)19-15)5-9-3-4-18-14(9)17/h5-7H,3-4,8H2,1-2H3/b9-5+
InChIKeyDFDVJBIMXVVDDZ-WEVVVXLNSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 117483102
2-(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-hydroxyacetic acid
CID 117484788
5-bromo-7-ethoxy-2,2-dimethyl-3H-1-benzofuran
CID 22343817
N-acetyl-N-[2-[(Z)-(2-oxooxolan-3-ylidene)methyl]phenyl]acetamide
CID 92526307
6-bromo-2,2,8-trimethyl-3H-chromen-4-one
CID 64696216
7-bromo-5-chloro-2,2-dimethyl-3H-1-benzofuran
CID 15052932
(3E)-3-[(4-methylphenyl)methylidene]oxolan-2-one
CID 6071028
methyl 2-[(Z)-(2-oxooxolan-3-ylidene)methyl]benzoate
CID 11481668
2,2-dimethyl-3,7,8,9-tetrahydrofuro[3,2-i][1]benzoxepin-6-one
CID 43154982
6-bromo-8-ethyl-2,2-dimethyl-3,4-dihydrochromene
CID 45255786
N-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]hydroxylamine
CID 87389172
(3E)-3-[(2,6-dichlorophenyl)methylidene]oxolan-2-one
CID 171376642

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one (CID 134093010) is (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one is CC1(C)Cc2cc(Br)cc(/C=C3\CCOC3=O)c2O1.
What is the InChIKey of (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one?
The InChIKey is DFDVJBIMXVVDDZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-15(2)8-11-7-12(16)6-10(13(11)19-15)5-9-3-4-18-14(9)17/h5-7H,3-4,8H2,1-2H3/b9-5+.
What are the key properties of (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one?
(3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one has a molecular weight of 323.19 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(5-bromo-2,2-dimethyl-3H-1-benzofuran-7-yl)methylidene]oxolan-2-one is sourced from PubChem (CID 134093010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).