2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

C22H25ClFNO4 — CID 124940840

IUPAC2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)NCCOCCO)ccc2O1
InChIInChI=1S/C22H25ClFNO4/c1-22(13-16-2-4-18(23)19(24)11-16)14-17-10-15(3-5-20(17)29-22)12-21(27)25-6-8-28-9-7-26/h2-5,10-11,26H,6-9,12-14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyAIZYTOCJVNIANK-QFIPXVFZSA-N
MW421.90 g/mol
LogP3.08
Rot. Bonds9

About 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (PubChem CID 124940840) has the molecular formula C22H25ClFNO4 and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
PubChem CID124940840
Molecular FormulaC22H25ClFNO4
Molecular Weight421.90 g/mol
Exact Mass421.15
IUPAC Name2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
SMILESC[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)NCCOCCO)ccc2O1
InChIInChI=1S/C22H25ClFNO4/c1-22(13-16-2-4-18(23)19(24)11-16)14-17-10-15(3-5-20(17)29-22)12-21(27)25-6-8-28-9-7-26/h2-5,10-11,26H,6-9,12-14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyAIZYTOCJVNIANK-QFIPXVFZSA-N
XLogP3.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 124939966
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165244
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid
CID 125022631
N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110167534
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-hydroxyethyl)-7-methoxy-2-methyl-3H-1-benzofuran-5-carboxamide
CID 110165210
2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165343
2-[(2-chloro-6-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165350
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
CID 124976684
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
CID 124980035
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
CID 110165322
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124954265

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The IUPAC name of 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide (CID 124940840) is 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The canonical SMILES for 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)NCCOCCO)ccc2O1.
What is the InChIKey of 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
The InChIKey is AIZYTOCJVNIANK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClFNO4/c1-22(13-16-2-4-18(23)19(24)11-16)14-17-10-15(3-5-20(17)29-22)12-21(27)25-6-8-28-9-7-26/h2-5,10-11,26H,6-9,12-14H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide?
2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide has a molecular weight of 421.90 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide is sourced from PubChem (CID 124940840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).