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

C18H14BrClO4 — CID 167572887

IUPAC(3-bromo-5-chloro-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(Br)c3)c2c1[2H]
InChIInChI=1S/C18H14BrClO4/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
InChIKeyGWTALVFHBITHAW-BKWFQMGFSA-N
MW412.68 g/mol
LogP5.15
Rot. Bonds3

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

(3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone (PubChem CID 167572887) has the molecular formula C18H14BrClO4 and a molecular weight of 412.68 g/mol. Its IUPAC name is (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
PubChem CID167572887
Molecular FormulaC18H14BrClO4
Molecular Weight412.68 g/mol
Exact Mass411.00
IUPAC Name(3-bromo-5-chloro-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(Br)c3)c2c1[2H]
InChIInChI=1S/C18H14BrClO4/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
InChIKeyGWTALVFHBITHAW-BKWFQMGFSA-N
XLogP5.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-5-iodo-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone
CID 167605747
(3,5-dibromo-4-methylphenyl)-[4,6-dideuterio-2-(1-fluoroethyl)-1-benzofuran-3-yl]methanone
CID 161252067
(3,5-dibromo-2,6-dideuterio-4-hydroxyphenyl)-(4,5,6,7-tetradeuterio-2-propan-2-yl-1-benzofuran-3-yl)methanone
CID 167642882
(3,5-dibromo-4-methylphenyl)-(4,7-dideuterio-2-ethyl-5,6-dihydroxy-1-benzofuran-3-yl)methanone
CID 167562014
[3-(4-acetyloxy-3,5-dibromobenzoyl)-2-(1-bromoethyl)-4,5,7-trideuterio-1-benzofuran-6-yl] acetate;[3-(4-acetyloxy-3,5-dibromobenzoyl)-4,5,7-trideuterio-2-ethyl-1-benzofuran-6-yl] acetate
CID 167660892
(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 167663431
3-bromo-2-methyl-5-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;3-bromo-2-methyl-5-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridine-3-carbonyl]benzonitrile;(3,5-dibromo-4-methylphenyl)-[5,6,7,8-tetradeuterio-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone;(3,5-dibromo-4-methylphenyl)-[5,6,8-trideuterio-7-hydroxy-2-(1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methanone
CID 167663430
[6-deuterio-2-(1,1-difluoroethyl)-1-benzofuran-3-yl]-(3,5-dibromo-4-methylphenyl)methanone
CID 158516806
2-(3-bromo-5-chloro-4-methylphenyl)-2-hydroxyacetic acid
CID 171002378
CID 155723310
CID 155723310
CID 160722604
CID 160722604
(3,5-dibromo-4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-(2-ethyl-6-hydroxy-1-benzofuran-3-yl)methanone
CID 169442050

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone (CID 167572887) is (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (3-bromo-5-chloro-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(Br)c3)c2c1[2H].
What is the InChIKey of (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is GWTALVFHBITHAW-BKWFQMGFSA-N. The full InChI is InChI=1S/C18H14BrClO4/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-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone?
(3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 412.68 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-chloro-4-methylphenyl)-[4,5,7-trideuterio-6-hydroxy-2-(1-hydroxyethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 167572887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).