4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid

C15H17NO5 — CID 13415654

IUPAC4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCOc1ccc2oc(C)c(C(=O)NCCCC(=O)O)c2c1
InChIInChI=1S/C15H17NO5/c1-9-14(15(19)16-7-3-4-13(17)18)11-8-10(20-2)5-6-12(11)21-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyONIAHFVERRUBHR-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.34
Rot. Bonds6

About 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid

4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid (PubChem CID 13415654) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid
PubChem CID13415654
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESCOc1ccc2oc(C)c(C(=O)NCCCC(=O)O)c2c1
InChIInChI=1S/C15H17NO5/c1-9-14(15(19)16-7-3-4-13(17)18)11-8-10(20-2)5-6-12(11)21-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyONIAHFVERRUBHR-UHFFFAOYSA-N
XLogP2.34
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-3-phenylpropyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111471937
5-methoxy-2-methyl-N-[3-(3-methylphenoxy)propyl]-1-benzofuran-3-carboxamide
CID 55789548
N-[2-(3-chlorophenoxy)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 55793954
N-(3-ethyl-2-hydroxypentyl)-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111115760
N-[(1-hydroxycyclopentyl)methyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 111331196
2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]propanoic acid
CID 82043387
N-[(2-chlorophenyl)methyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 51065486
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
N-[[4-(carbamoylamino)phenyl]methyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 55910440
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 110899118
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 99811699

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid (CID 13415654) is 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid is COc1ccc2oc(C)c(C(=O)NCCCC(=O)O)c2c1.
What is the InChIKey of 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid?
The InChIKey is ONIAHFVERRUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-14(15(19)16-7-3-4-13(17)18)11-8-10(20-2)5-6-12(11)21-9/h5-6,8H,3-4,7H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid?
4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid has a molecular weight of 291.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 13415654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).