(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone

C18H14ClIO4 — CID 167605747

IUPAC(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
SMILES[2H]c1c(O)c([2H])c2oc(C(C)O)c(C(=O)c3cc(Cl)c(C)c(I)c3)c2c1[2H]
InChIInChI=1S/C18H14ClIO4/c1-8-13(19)5-10(6-14(8)20)17(23)16-12-4-3-11(22)7-15(12)24-18(16)9(2)21/h3-7,9,21-22H,1-2H3/i3D,4D,7D
InChIKeyXVBFSIWLPJLGCI-BKWFQMGFSA-N
MW459.68 g/mol
LogP4.99
Rot. Bonds3

About (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone

(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone (PubChem CID 167605747) has the molecular formula C18H14ClIO4 and a molecular weight of 459.68 g/mol. Its IUPAC name is (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
PubChem CID167605747
Molecular FormulaC18H14ClIO4
Molecular Weight459.68 g/mol
Exact Mass458.98
IUPAC Name(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
SMILES[2H]c1c(O)c([2H])c2oc(C(C)O)c(C(=O)c3cc(Cl)c(C)c(I)c3)c2c1[2H]
InChIInChI=1S/C18H14ClIO4/c1-8-13(19)5-10(6-14(8)20)17(23)16-12-4-3-11(22)7-15(12)24-18(16)9(2)21/h3-7,9,21-22H,1-2H3/i3D,4D,7D
InChIKeyXVBFSIWLPJLGCI-BKWFQMGFSA-N
XLogP4.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.68
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone (CID 167605747) is (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone is [2H]c1c(O)c([2H])c2oc(C(C)O)c(C(=O)c3cc(Cl)c(C)c(I)c3)c2c1[2H].
What is the InChIKey of (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is XVBFSIWLPJLGCI-BKWFQMGFSA-N. The full InChI is InChI=1S/C18H14ClIO4/c1-8-13(19)5-10(6-14(8)20)17(23)16-12-4-3-11(22)7-15(12)24-18(16)9(2)21/h3-7,9,21-22H,1-2H3/i3D,4D,7D.
What are the key properties of (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 459.68 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 167605747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).