methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate

C26H23ClN2O5 — CID 45189028

IUPACmethyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1
InChIInChI=1S/C26H23ClN2O5/c1-15(30)29-21-8-6-16(7-9-21)25(31)28-14-22-12-20-11-19(13-23(27)24(20)34-22)17-4-3-5-18(10-17)26(32)33-2/h3-11,13,22H,12,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyCSBHDTXWPHOGFL-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.49
Rot. Bonds6

About methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate

methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate (PubChem CID 45189028) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
PubChem CID45189028
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Namemethyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1
InChIInChI=1S/C26H23ClN2O5/c1-15(30)29-21-8-6-16(7-9-21)25(31)28-14-22-12-20-11-19(13-23(27)24(20)34-22)17-4-3-5-18(10-17)26(32)33-2/h3-11,13,22H,12,14H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyCSBHDTXWPHOGFL-UHFFFAOYSA-N
XLogP4.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 26345434
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylbenzamide
CID 42190161
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-6-methylpyridine-3-carboxamide
CID 42339954
N-[[(2S)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 42429184
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
methyl 2-[[(4-fluorobenzoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46089367
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346602
N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 26346604
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,6-difluorobenzamide
CID 45210934
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
CID 42381976
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate (CID 45189028) is methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate is COC(=O)c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2ccc(NC(C)=O)cc2)O3)c1.
What is the InChIKey of methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
The InChIKey is CSBHDTXWPHOGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15(30)29-21-8-6-16(7-9-21)25(31)28-14-22-12-20-11-19(13-23(27)24(20)34-22)17-4-3-5-18(10-17)26(32)33-2/h3-11,13,22H,12,14H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate?
methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate has a molecular weight of 478.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 45189028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).