3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid

C17H16N2O5 — CID 135245128

IUPAC3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)C(C)C(C(=O)O)O3)ccn1
InChIInChI=1S/C17H16N2O5/c1-9-12-7-10(3-4-14(12)24-15(9)17(21)22)23-11-5-6-19-13(8-11)16(20)18-2/h3-9,15H,1-2H3,(H,18,20)(H,21,22)
InChIKeyQLUKVZXLJSUTML-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.18
Rot. Bonds4

About 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid

3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 135245128) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID135245128
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)C(C)C(C(=O)O)O3)ccn1
InChIInChI=1S/C17H16N2O5/c1-9-12-7-10(3-4-14(12)24-15(9)17(21)22)23-11-5-6-19-13(8-11)16(20)18-2/h3-9,15H,1-2H3,(H,18,20)(H,21,22)
InChIKeyQLUKVZXLJSUTML-UHFFFAOYSA-N
XLogP2.18
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,1aS,6bS)-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]carbamic acid
CID 121377565
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
4-[4-[(4-hydroxyphenyl)diazenyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 165438064
4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
N-methyl-4-[[1-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]pyridine-2-carboxamide
CID 123505940
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;methyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 162090161
4-[4-(2,2-dicyanoethenylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 168541218
4-[4-[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743717
4-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10048974

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 135245128) is 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid is CNC(=O)c1cc(Oc2ccc3c(c2)C(C)C(C(=O)O)O3)ccn1.
What is the InChIKey of 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is QLUKVZXLJSUTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-12-7-10(3-4-14(12)24-15(9)17(21)22)23-11-5-6-19-13(8-11)16(20)18-2/h3-9,15H,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid?
3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 135245128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).