2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C21H23ClN2O5 — CID 26350428

IUPAC2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CNC(C)=O)O3)c1
InChIInChI=1S/C21H23ClN2O5/c1-12(25)23-11-20(26)24-10-16-7-14-6-13(8-18(22)21(14)29-16)17-9-15(27-2)4-5-19(17)28-3/h4-6,8-9,16H,7,10-11H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyLDJWTGRWTIBZMZ-INIZCTEOSA-N
MW418.88 g/mol
LogP2.58
Rot. Bonds7

About 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 26350428) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID26350428
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CNC(C)=O)O3)c1
InChIInChI=1S/C21H23ClN2O5/c1-12(25)23-11-20(26)24-10-16-7-14-6-13(8-18(22)21(14)29-16)17-9-15(27-2)4-5-19(17)28-3/h4-6,8-9,16H,7,10-11H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1
InChIKeyLDJWTGRWTIBZMZ-INIZCTEOSA-N
XLogP2.58
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 26350428) is 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is COc1ccc(OC)c(-c2cc(Cl)c3c(c2)C[C@@H](CNC(=O)CNC(C)=O)O3)c1.
What is the InChIKey of 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is LDJWTGRWTIBZMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-12(25)23-11-20(26)24-10-16-7-14-6-13(8-18(22)21(14)29-16)17-9-15(27-2)4-5-19(17)28-3/h4-6,8-9,16H,7,10-11H2,1-3H3,(H,23,25)(H,24,26)/t16-/m0/s1.
What are the key properties of 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 418.88 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 26350428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).