4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid

C14H16ClNO4 — CID 117479325

IUPAC4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(Cl)c2cc(C)oc12
InChIInChI=1S/C14H16ClNO4/c1-7-5-9-13(15)8(10(16)3-4-12(17)18)6-11(19-2)14(9)20-7/h5-6,10H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyPDMSEGFDVXNNBP-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.27
Rot. Bonds5

About 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid

4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid (PubChem CID 117479325) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
PubChem CID117479325
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(Cl)c2cc(C)oc12
InChIInChI=1S/C14H16ClNO4/c1-7-5-9-13(15)8(10(16)3-4-12(17)18)6-11(19-2)14(9)20-7/h5-6,10H,3-4,16H2,1-2H3,(H,17,18)
InChIKeyPDMSEGFDVXNNBP-UHFFFAOYSA-N
XLogP3.27
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
methyl 2-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)-2-hydroxyacetate
CID 117458145
1-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)ethanol
CID 117354046
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
1-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)-2-(methylamino)ethanol
CID 117427462
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid (CID 117479325) is 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(Cl)c2cc(C)oc12.
What is the InChIKey of 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid?
The InChIKey is PDMSEGFDVXNNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7-5-9-13(15)8(10(16)3-4-12(17)18)6-11(19-2)14(9)20-7/h5-6,10H,3-4,16H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid?
4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid has a molecular weight of 297.74 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 117479325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).