methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate

C19H18ClNO4 — CID 26345434

IUPACmethyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(C)=O)O3)c1
InChIInChI=1S/C19H18ClNO4/c1-11(22)21-10-16-8-15-7-14(9-17(20)18(15)25-16)12-4-3-5-13(6-12)19(23)24-2/h3-7,9,16H,8,10H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyZVYXUMJBZMRHFH-MRXNPFEDSA-N
MW359.81 g/mol
LogP3.23
Rot. Bonds4

About methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate

methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate (PubChem CID 26345434) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
PubChem CID26345434
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(C)=O)O3)c1
InChIInChI=1S/C19H18ClNO4/c1-11(22)21-10-16-8-15-7-14(9-17(20)18(15)25-16)12-4-3-5-13(6-12)19(23)24-2/h3-7,9,16H,8,10H2,1-2H3,(H,21,22)/t16-/m1/s1
InChIKeyZVYXUMJBZMRHFH-MRXNPFEDSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate with MolForge

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Related Compounds

methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 45189028
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 42190161
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756785
N-[[(2R)-5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 11959892
(2S)-2-acetamido-N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45206325
3-acetamido-N-[[(2S)-5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42366963
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 42239703
methyl 3-(3-chloro-4-ethylphenyl)benzoate
CID 71020930
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 42339954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate (CID 26345434) is methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate is COC(=O)c1cccc(-c2cc(Cl)c3c(c2)C[C@H](CNC(C)=O)O3)c1.
What is the InChIKey of methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The InChIKey is ZVYXUMJBZMRHFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-11(22)21-10-16-8-15-7-14(9-17(20)18(15)25-16)12-4-3-5-13(6-12)19(23)24-2/h3-7,9,16H,8,10H2,1-2H3,(H,21,22)/t16-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate has a molecular weight of 359.81 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 26345434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).