(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone

C24H19BrO3 — CID 67619870

IUPAC(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3cc(OCc4ccccc4)cc(C)c3c2Br)cc1
InChIInChI=1S/C24H19BrO3/c1-15-8-10-18(11-9-15)23(26)24-22(25)21-16(2)12-19(13-20(21)28-24)27-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyLLWMQTZPSNXOBU-UHFFFAOYSA-N
MW435.32 g/mol
LogP6.62
Rot. Bonds5

About (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone

(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone (PubChem CID 67619870) has the molecular formula C24H19BrO3 and a molecular weight of 435.32 g/mol. Its IUPAC name is (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone
PubChem CID67619870
Molecular FormulaC24H19BrO3
Molecular Weight435.32 g/mol
Exact Mass434.05
IUPAC Name(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2oc3cc(OCc4ccccc4)cc(C)c3c2Br)cc1
InChIInChI=1S/C24H19BrO3/c1-15-8-10-18(11-9-15)23(26)24-22(25)21-16(2)12-19(13-20(21)28-24)27-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3
InChIKeyLLWMQTZPSNXOBU-UHFFFAOYSA-N
XLogP6.62
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone?
The IUPAC name of (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone (CID 67619870) is (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2oc3cc(OCc4ccccc4)cc(C)c3c2Br)cc1.
What is the InChIKey of (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone?
The InChIKey is LLWMQTZPSNXOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrO3/c1-15-8-10-18(11-9-15)23(26)24-22(25)21-16(2)12-19(13-20(21)28-24)27-14-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3.
What are the key properties of (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone?
(3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone has a molecular weight of 435.32 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methyl-6-phenylmethoxy-1-benzofuran-2-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 67619870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).