methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

C18H22ClNO6 — CID 92756785

IUPACmethyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)CCCCC(=O)NC[C@H]1Cc2cc(C(=O)OC)cc(Cl)c2O1
InChIInChI=1S/C18H22ClNO6/c1-24-16(22)6-4-3-5-15(21)20-10-13-8-11-7-12(18(23)25-2)9-14(19)17(11)26-13/h7,9,13H,3-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyNJWALIORBRZYDW-CYBMUJFWSA-N
MW383.83 g/mol
LogP2.28
Rot. Bonds8

About methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 92756785) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID92756785
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Namemethyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)CCCCC(=O)NC[C@H]1Cc2cc(C(=O)OC)cc(Cl)c2O1
InChIInChI=1S/C18H22ClNO6/c1-24-16(22)6-4-3-5-15(21)20-10-13-8-11-7-12(18(23)25-2)9-14(19)17(11)26-13/h7,9,13H,3-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyNJWALIORBRZYDW-CYBMUJFWSA-N
XLogP2.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl 3-[(2R)-2-(acetamidomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 26345434
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609
N-[(7-chloro-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylsulfanylpropanamide
CID 45241051
N-[[(2R)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 26345422
N-[[(2R)-7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pent-4-enamide
CID 42468137
methyl 3-[2-[[(4-acetamidobenzoyl)amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]benzoate
CID 45189028
2-acetamido-N-[[(2S)-7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26350428
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]butanamide
CID 45174488
N-[[7-chloro-5-(2-methylsulfanylpyrimidin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methoxypropanamide
CID 45171337

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 92756785) is methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)CCCCC(=O)NC[C@H]1Cc2cc(C(=O)OC)cc(Cl)c2O1.
What is the InChIKey of methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is NJWALIORBRZYDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClNO6/c1-24-16(22)6-4-3-5-15(21)20-10-13-8-11-7-12(18(23)25-2)9-14(19)17(11)26-13/h7,9,13H,3-6,8,10H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 383.83 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-chloro-2-[[(6-methoxy-6-oxohexanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 92756785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).