2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide

C20H21ClFNO4 — CID 110165210

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NCCO)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C20H21ClFNO4/c1-20(10-12-3-4-15(21)16(22)7-12)11-14-8-13(19(25)23-5-6-24)9-17(26-2)18(14)27-20/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,23,25)
InChIKeyFLFVSAOWIKQNQC-UHFFFAOYSA-N
MW393.84 g/mol
LogP3.15
Rot. Bonds6

About 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide

2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide (PubChem CID 110165210) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
PubChem CID110165210
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
SMILESCOc1cc(C(=O)NCCO)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C20H21ClFNO4/c1-20(10-12-3-4-15(21)16(22)7-12)11-14-8-13(19(25)23-5-6-24)9-17(26-2)18(14)27-20/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,23,25)
InChIKeyFLFVSAOWIKQNQC-UHFFFAOYSA-N
XLogP3.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 53.15
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
(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-[[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 125013825
2-[(4-chlorophenyl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110167500
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 110077100
2-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-N-propan-2-yl-3H-1-benzofuran-5-carboxamide
CID 110167508
2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 124940840
2-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110161407
2-[[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110077050

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide (CID 110165210) is 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide is COc1cc(C(=O)NCCO)cc2c1OC(C)(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
The InChIKey is FLFVSAOWIKQNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-20(10-12-3-4-15(21)16(22)7-12)11-14-8-13(19(25)23-5-6-24)9-17(26-2)18(14)27-20/h3-4,7-9,24H,5-6,10-11H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide?
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide has a molecular weight of 393.84 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 110165210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).