6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid

C20H15FN2O4 — CID 23094136

IUPAC6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)CCO3)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H15FN2O4/c21-15-4-1-12(2-5-15)11-23-19(24)16(20(25)26)10-17(22-23)13-3-6-18-14(9-13)7-8-27-18/h1-6,9-10H,7-8,11H2,(H,25,26)
InChIKeyCKQRMQKGARFRBM-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.73
Rot. Bonds4

About 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid

6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid (PubChem CID 23094136) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid
PubChem CID23094136
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Name6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)CCO3)nn(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C20H15FN2O4/c21-15-4-1-12(2-5-15)11-23-19(24)16(20(25)26)10-17(22-23)13-3-6-18-14(9-13)7-8-27-18/h1-6,9-10H,7-8,11H2,(H,25,26)
InChIKeyCKQRMQKGARFRBM-UHFFFAOYSA-N
XLogP2.73
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
CID 22562223
5-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 114032365
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9126457
6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
CID 23094130
[3-(2,3-dihydro-1-benzofuran-5-yl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 71828704
2-[(2,6-dichlorophenyl)methyl]-6-(4-fluoro-3-methylphenyl)-3-oxopyridazine-4-carboxylic acid
CID 22562272
5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole-2-carboxylic acid
CID 112619620
2-(carboxymethyl)-6-(4-chlorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 10244792
5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carboxylic acid
CID 54974551
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1H-pyrazole-5-carboxamide
CID 110205762
N-[(4-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 47160691

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The IUPAC name of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid (CID 23094136) is 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid.
What is the SMILES notation for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The canonical SMILES for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)CCO3)nn(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
The InChIKey is CKQRMQKGARFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O4/c21-15-4-1-12(2-5-15)11-23-19(24)16(20(25)26)10-17(22-23)13-3-6-18-14(9-13)7-8-27-18/h1-6,9-10H,7-8,11H2,(H,25,26).
What are the key properties of 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid?
6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazine-4-carboxylic acid is sourced from PubChem (CID 23094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).