methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate

C15H16ClNO4 — CID 86910334

IUPACmethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2cc(Cl)ccc2o1)C(C)C
InChIInChI=1S/C15H16ClNO4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,1-3H3,(H,17,18)
InChIKeyASZNGBAHHJLKHH-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate

methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 86910334) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
PubChem CID86910334
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Namemethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2cc(Cl)ccc2o1)C(C)C
InChIInChI=1S/C15H16ClNO4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,1-3H3,(H,17,18)
InChIKeyASZNGBAHHJLKHH-UHFFFAOYSA-N
XLogP3.01
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 61092642
ethyl 3-[(5-chloro-1-benzofuran-2-carbonyl)amino]butanoate
CID 86813424
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
CID 61496788
N-[1-(4-carbamoylphenyl)ethyl]-5-chloro-1-benzofuran-2-carboxamide
CID 177139933
5-chloro-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 94806137
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
N-tert-butyl-5-chloro-1-benzofuran-2-carboxamide
CID 19240925
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
5-chloro-N-(4-chloro-2-methylphenyl)-1-benzofuran-2-carboxamide
CID 9138973
5-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 19240981
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 9269145
5-chloro-N-(2,6-difluorophenyl)-1-benzofuran-2-carboxamide
CID 51217226

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate (CID 86910334) is methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc2cc(Cl)ccc2o1)C(C)C.
What is the InChIKey of methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is ASZNGBAHHJLKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 309.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 86910334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).