4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid

C16H12FNO3 — CID 58407008

IUPAC4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2ccc(F)nc2)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C16H12FNO3/c1-9-6-12(11-3-5-15(17)18-8-11)13-7-10(16(19)20)2-4-14(13)21-9/h2-9H,1H3,(H,19,20)
InChIKeyBBVMGTJUPMKJCH-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.13
Rot. Bonds2

About 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid

4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid (PubChem CID 58407008) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid
PubChem CID58407008
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILESCC1C=C(c2ccc(F)nc2)c2cc(C(=O)O)ccc2O1
InChIInChI=1S/C16H12FNO3/c1-9-6-12(11-3-5-15(17)18-8-11)13-7-10(16(19)20)2-4-14(13)21-9/h2-9H,1H3,(H,19,20)
InChIKeyBBVMGTJUPMKJCH-UHFFFAOYSA-N
XLogP3.13
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid?
The IUPAC name of 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid (CID 58407008) is 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid?
The canonical SMILES for 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid is CC1C=C(c2ccc(F)nc2)c2cc(C(=O)O)ccc2O1.
What is the InChIKey of 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid?
The InChIKey is BBVMGTJUPMKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-9-6-12(11-3-5-15(17)18-8-11)13-7-10(16(19)20)2-4-14(13)21-9/h2-9H,1H3,(H,19,20).
What are the key properties of 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid?
4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid has a molecular weight of 285.27 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 58407008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).