6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid

C18H23NO4 — CID 119219938

IUPAC6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)NCCCCCC(=O)O)oc12
InChIInChI=1S/C18H23NO4/c1-11-8-9-12(2)16-15(11)13(3)17(23-16)18(22)19-10-6-4-5-7-14(20)21/h8-9H,4-7,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZFYKRMQVMNSZFC-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.73
Rot. Bonds7

About 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid

6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid (PubChem CID 119219938) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
PubChem CID119219938
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)NCCCCCC(=O)O)oc12
InChIInChI=1S/C18H23NO4/c1-11-8-9-12(2)16-15(11)13(3)17(23-16)18(22)19-10-6-4-5-7-14(20)21/h8-9H,4-7,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyZFYKRMQVMNSZFC-UHFFFAOYSA-N
XLogP3.73
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,7-trimethyl-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119434168
N-[3-(dimethylamino)-3-oxopropyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 47071817
6-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]hexanoic acid
CID 119352194
3,4,7-trimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]-1-benzofuran-2-carboxamide
CID 122154945
N-(3-aminobutyl)-3,4,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119499601
N-(2-amino-2-phenylethyl)-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 119529618
methyl (2S)-2-hydroxy-3-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]propanoate
CID 97252425
6-[(5-methylfuran-2-carbonyl)amino]hexanoic acid
CID 28776987
N-[(2R)-2-(ethylamino)propyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 120650740
4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43239246
5-[(7-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 119234840
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid (CID 119219938) is 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid is Cc1ccc(C)c2c(C)c(C(=O)NCCCCCC(=O)O)oc12.
What is the InChIKey of 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
The InChIKey is ZFYKRMQVMNSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11-8-9-12(2)16-15(11)13(3)17(23-16)18(22)19-10-6-4-5-7-14(20)21/h8-9H,4-7,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid?
6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 119219938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).