(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone

C16H10BrIO2 — CID 103606800

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
SMILESCc1c(C(=O)c2ccc(I)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H10BrIO2/c1-9-13-8-11(17)4-7-14(13)20-16(9)15(19)10-2-5-12(18)6-3-10/h2-8H,1H3
InChIKeyKBWDTFGFUACPRK-UHFFFAOYSA-N
MW441.06 g/mol
LogP5.34
Rot. Bonds2

About (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone (PubChem CID 103606800) has the molecular formula C16H10BrIO2 and a molecular weight of 441.06 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
PubChem CID103606800
Molecular FormulaC16H10BrIO2
Molecular Weight441.06 g/mol
Exact Mass439.89
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
SMILESCc1c(C(=O)c2ccc(I)cc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H10BrIO2/c1-9-13-8-11(17)4-7-14(13)20-16(9)15(19)10-2-5-12(18)6-3-10/h2-8H,1H3
InChIKeyKBWDTFGFUACPRK-UHFFFAOYSA-N
XLogP5.34
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.06
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone
CID 103606798
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3,4-dichlorophenyl)methanone
CID 2767305
(6-bromo-3-methyl-1-benzofuran-2-yl)-(4-methylphenyl)methanone
CID 102949358
5-bromo-3-methyl-2-prop-1-en-2-yl-1-benzofuran
CID 143831070
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 28880635
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
(3-bromophenyl)-(5-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 60706471
methyl 4-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methylbenzoate
CID 36930678
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
methyl 3-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)amino]-4-chlorobenzoate
CID 18273257

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone (CID 103606800) is (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone is Cc1c(C(=O)c2ccc(I)cc2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone?
The InChIKey is KBWDTFGFUACPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrIO2/c1-9-13-8-11(17)4-7-14(13)20-16(9)15(19)10-2-5-12(18)6-3-10/h2-8H,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone has a molecular weight of 441.06 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-(4-iodophenyl)methanone is sourced from PubChem (CID 103606800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).