2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide

C23H27ClFNO3 — CID 124939966

IUPAC2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCO)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2
InChIInChI=1S/C23H27ClFNO3/c1-15(2)26(8-9-27)22(28)12-16-5-7-21-18(10-16)14-23(3,29-21)13-17-4-6-19(24)20(25)11-17/h4-7,10-11,15,27H,8-9,12-14H2,1-3H3/t23-/m1/s1
InChIKeyACXQVXCPTFPBJA-HSZRJFAPSA-N
MW419.92 g/mol
LogP4.19
Rot. Bonds7

About 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide

2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (PubChem CID 124939966) has the molecular formula C23H27ClFNO3 and a molecular weight of 419.92 g/mol. Its IUPAC name is 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
PubChem CID124939966
Molecular FormulaC23H27ClFNO3
Molecular Weight419.92 g/mol
Exact Mass419.17
IUPAC Name2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCO)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2
InChIInChI=1S/C23H27ClFNO3/c1-15(2)26(8-9-27)22(28)12-16-5-7-21-18(10-16)14-23(3,29-21)13-17-4-6-19(24)20(25)11-17/h4-7,10-11,15,27H,8-9,12-14H2,1-3H3/t23-/m1/s1
InChIKeyACXQVXCPTFPBJA-HSZRJFAPSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 124940840
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-(2-hydroxyethyl)-3-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]-N-propan-2-ylpropanamide
CID 124947591
N-benzyl-3-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110167534
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-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 155988149
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 110165326

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (CID 124939966) is 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide is CC(C)N(CCO)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(Cl)c(F)c1)O2.
What is the InChIKey of 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The InChIKey is ACXQVXCPTFPBJA-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27ClFNO3/c1-15(2)26(8-9-27)22(28)12-16-5-7-21-18(10-16)14-23(3,29-21)13-17-4-6-19(24)20(25)11-17/h4-7,10-11,15,27H,8-9,12-14H2,1-3H3/t23-/m1/s1.
What are the key properties of 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide has a molecular weight of 419.92 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 124939966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).