methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate

C21H22ClNO4 — CID 42501902

IUPACmethyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C21H22ClNO4/c1-13-9-15-11-17(12-23-19(24)7-8-20(25)26-2)27-21(15)18(10-13)14-3-5-16(22)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyOCPFGKDMEWRANC-QGZVFWFLSA-N
MW387.86 g/mol
LogP3.69
Rot. Bonds6

About methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate

methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate (PubChem CID 42501902) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
PubChem CID42501902
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namemethyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1
InChIInChI=1S/C21H22ClNO4/c1-13-9-15-11-17(12-23-19(24)7-8-20(25)26-2)27-21(15)18(10-13)14-3-5-16(22)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyOCPFGKDMEWRANC-QGZVFWFLSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate (CID 42501902) is methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate is COC(=O)CCC(=O)NC[C@H]1Cc2cc(C)cc(-c3ccc(Cl)cc3)c2O1.
What is the InChIKey of methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate?
The InChIKey is OCPFGKDMEWRANC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13-9-15-11-17(12-23-19(24)7-8-20(25)26-2)27-21(15)18(10-13)14-3-5-16(22)6-4-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate?
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate has a molecular weight of 387.86 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate is sourced from PubChem (CID 42501902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).