(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate

C17H15BrO3 — CID 2402597

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
SMILESCC1(C)Cc2cccc(OC(=O)c3ccc(Br)cc3)c2O1
InChIInChI=1S/C17H15BrO3/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-16(19)11-6-8-13(18)9-7-11/h3-9H,10H2,1-2H3
InChIKeyCMWVMZCZSFGBEO-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.38
Rot. Bonds2

About (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate

(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate (PubChem CID 2402597) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
PubChem CID2402597
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
SMILESCC1(C)Cc2cccc(OC(=O)c3ccc(Br)cc3)c2O1
InChIInChI=1S/C17H15BrO3/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-16(19)11-6-8-13(18)9-7-11/h3-9H,10H2,1-2H3
InChIKeyCMWVMZCZSFGBEO-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
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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Related Compounds

methyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]benzoate
CID 24818301
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 29275418
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-fluorophenyl)methyl]carbamate
CID 171378487
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
(2,2-dimethyl-3H-1-benzofuran-7-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14130295
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]pyridine-3-carboxylic acid
CID 16789396
N-(4-bromo-2-methylphenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864015
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate (CID 2402597) is (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate is CC1(C)Cc2cccc(OC(=O)c3ccc(Br)cc3)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate?
The InChIKey is CMWVMZCZSFGBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-17(2)10-12-4-3-5-14(15(12)21-17)20-16(19)11-6-8-13(18)9-7-11/h3-9H,10H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate has a molecular weight of 347.21 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate is sourced from PubChem (CID 2402597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).