4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid

C15H15NO3 — CID 68715594

IUPAC4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C#CCN(C)C)c12
InChIInChI=1S/C15H15NO3/c1-10-13-11(7-5-9-16(2)3)6-4-8-12(13)19-14(10)15(17)18/h4,6,8H,9H2,1-3H3,(H,17,18)
InChIKeyNXEXSNZJIDYSGJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.35
Rot. Bonds2

About 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid

4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 68715594) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID68715594
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C#CCN(C)C)c12
InChIInChI=1S/C15H15NO3/c1-10-13-11(7-5-9-16(2)3)6-4-8-12(13)19-14(10)15(17)18/h4,6,8H,9H2,1-3H3,(H,17,18)
InChIKeyNXEXSNZJIDYSGJ-UHFFFAOYSA-N
XLogP2.35
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68715631
2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran
CID 91805637
ethyl 4-(3-hydroxyprop-1-ynyl)-3-methyl-1-benzofuran-2-carboxylate
CID 68715077
4-(methoxymethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68711320
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
4-ethenyl-3-methyl-1-benzofuran-2-carboxylic acid
CID 68713889
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid
CID 68714524
(4-cyano-3-methyl-1-benzofuran-2-yl)methyl-methylcarbamic acid
CID 156500092
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylic acid
CID 68712562

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 68715594) is 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2cccc(C#CCN(C)C)c12.
What is the InChIKey of 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is NXEXSNZJIDYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-13-11(7-5-9-16(2)3)6-4-8-12(13)19-14(10)15(17)18/h4,6,8H,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid?
4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 68715594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).