(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone

C17H14BrClO2 — CID 63496051

IUPAC(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
SMILESCC1(C)Cc2cc(C(=O)c3ccc(Br)cc3Cl)ccc2O1
InChIInChI=1S/C17H14BrClO2/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(20)13-5-4-12(18)8-14(13)19/h3-8H,9H2,1-2H3
InChIKeyRCVRJEJSEACJIH-UHFFFAOYSA-N
MW365.65 g/mol
LogP5.05
Rot. Bonds2

About (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone

(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone (PubChem CID 63496051) has the molecular formula C17H14BrClO2 and a molecular weight of 365.65 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
PubChem CID63496051
Molecular FormulaC17H14BrClO2
Molecular Weight365.65 g/mol
Exact Mass363.99
IUPAC Name(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone
SMILESCC1(C)Cc2cc(C(=O)c3ccc(Br)cc3Cl)ccc2O1
InChIInChI=1S/C17H14BrClO2/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(20)13-5-4-12(18)8-14(13)19/h3-8H,9H2,1-2H3
InChIKeyRCVRJEJSEACJIH-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.65
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The IUPAC name of (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone (CID 63496051) is (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone.
What is the SMILES notation for (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The canonical SMILES for (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone is CC1(C)Cc2cc(C(=O)c3ccc(Br)cc3Cl)ccc2O1.
What is the InChIKey of (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
The InChIKey is RCVRJEJSEACJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClO2/c1-17(2)9-11-7-10(3-6-15(11)21-17)16(20)13-5-4-12(18)8-14(13)19/h3-8H,9H2,1-2H3.
What are the key properties of (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone?
(4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone has a molecular weight of 365.65 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl)-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 63496051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).