methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

C24H24ClN3O4 — CID 42318994

IUPACmethyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)cc1
InChIInChI=1S/C24H24ClN3O4/c1-15-7-9-28(27-15)10-8-22(29)26-14-20-12-18-11-19(25)13-21(23(18)32-20)16-3-5-17(6-4-16)24(30)31-2/h3-7,9,11,13,20H,8,10,12,14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyBXCBNCQXEYVXLG-FQEVSTJZSA-N
MW453.93 g/mol
LogP3.81
Rot. Bonds7

About methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate

methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (PubChem CID 42318994) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
PubChem CID42318994
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)cc1
InChIInChI=1S/C24H24ClN3O4/c1-15-7-9-28(27-15)10-8-22(29)26-14-20-12-18-11-19(25)13-21(23(18)32-20)16-3-5-17(6-4-16)24(30)31-2/h3-7,9,11,13,20H,8,10,12,14H2,1-2H3,(H,26,29)/t20-/m0/s1
InChIKeyBXCBNCQXEYVXLG-FQEVSTJZSA-N
XLogP3.81
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2R)-5-methyl-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 26356547
3-(3-methylpyrazol-1-yl)-N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42165932
3-(3-methylpyrazol-1-yl)-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45187464
methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42190030
methyl 4-[5-chloro-2-[[(1-methylpiperidine-3-carbonyl)amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 45210226
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 125158691
N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 42424029
N-[[(2R)-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 42341452
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 45242116
N-[[(2S)-5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylsulfanylpropanamide
CID 42435015
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 42325125

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate (CID 42318994) is methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is COC(=O)c1ccc(-c2cc(Cl)cc3c2O[C@H](CNC(=O)CCn2ccc(C)n2)C3)cc1.
What is the InChIKey of methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
The InChIKey is BXCBNCQXEYVXLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-15-7-9-28(27-15)10-8-22(29)26-14-20-12-18-11-19(25)13-21(23(18)32-20)16-3-5-17(6-4-16)24(30)31-2/h3-7,9,11,13,20H,8,10,12,14H2,1-2H3,(H,26,29)/t20-/m0/s1.
What are the key properties of methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate?
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate has a molecular weight of 453.93 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate is sourced from PubChem (CID 42318994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).