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

C14H14ClNO5 — CID 106107067

IUPAC3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)O
InChIInChI=1S/C14H14ClNO5/c1-7-9-5-8(15)3-4-10(9)21-12(7)13(17)16-6-11(20-2)14(18)19/h3-5,11H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRGRKQVOJUPUHJM-UHFFFAOYSA-N
MW311.72 g/mol
LogP2.22
Rot. Bonds5

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

3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 106107067) has the molecular formula C14H14ClNO5 and a molecular weight of 311.72 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID106107067
Molecular FormulaC14H14ClNO5
Molecular Weight311.72 g/mol
Exact Mass311.06
IUPAC Name3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)O
InChIInChI=1S/C14H14ClNO5/c1-7-9-5-8(15)3-4-10(9)21-12(7)13(17)16-6-11(20-2)14(18)19/h3-5,11H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRGRKQVOJUPUHJM-UHFFFAOYSA-N
XLogP2.22
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
5-chloro-N-[(2R)-2-(ethylamino)propyl]-3-methyl-1-benzofuran-2-carboxamide
CID 120652977
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
5-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 111441608
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
(2S,3R)-2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964498
2-[2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241919
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40872184
5-chloro-3-methyl-N-(5-methylhexan-2-yl)-1-benzofuran-2-carboxamide
CID 16561047

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid (CID 106107067) is 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1oc2ccc(Cl)cc2c1C)C(=O)O.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is RGRKQVOJUPUHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO5/c1-7-9-5-8(15)3-4-10(9)21-12(7)13(17)16-6-11(20-2)14(18)19/h3-5,11H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid?
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 311.72 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106107067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).