2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide

C22H26ClNO4 — CID 110167500

IUPAC2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NC(C)(C)CO)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4/c1-21(2,13-25)24-20(26)15-9-16-12-22(3,28-19(16)18(10-15)27-4)11-14-5-7-17(23)8-6-14/h5-10,25H,11-13H2,1-4H3,(H,24,26)
InChIKeyVKUDRIASCDWBOK-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.79
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide

2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide (PubChem CID 110167500) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
PubChem CID110167500
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NC(C)(C)CO)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4/c1-21(2,13-25)24-20(26)15-9-16-12-22(3,28-19(16)18(10-15)27-4)11-14-5-7-17(23)8-6-14/h5-10,25H,11-13H2,1-4H3,(H,24,26)
InChIKeyVKUDRIASCDWBOK-UHFFFAOYSA-N
XLogP3.79
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110161411
2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-N-propan-2-yl-3H-1-benzofuran-5-carboxamide
CID 110167508
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110165210
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100
3-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2,2-diphenylethyl)amino]propanoic acid
CID 132769576
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-methylphenyl)ethyl]amino]acetic acid
CID 110165258
(2S)-2-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 125010726
2-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 125003974
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(4-methoxyphenyl)ethyl]amino]acetic acid
CID 110165331
2-[[2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(2-chlorophenyl)methyl]amino]acetic acid
CID 110165311
2-[[(2S)-2-[(4-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 125003534

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide (CID 110167500) is 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide is COc1cc(C(=O)NC(C)(C)CO)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is VKUDRIASCDWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-21(2,13-25)24-20(26)15-9-16-12-22(3,28-19(16)18(10-15)27-4)11-14-5-7-17(23)8-6-14/h5-10,25H,11-13H2,1-4H3,(H,24,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 110167500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).