4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid

C18H12FNO3 — CID 58406592

IUPAC4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILES[C-]#[N+]c1ccc(F)cc1C1=CC(C)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H12FNO3/c1-10-7-13(14-9-12(19)4-5-16(14)20-2)15-8-11(18(21)22)3-6-17(15)23-10/h3-10H,1H3,(H,21,22)
InChIKeyQBEAERWKXYQDEZ-UHFFFAOYSA-N
MW309.30 g/mol
LogP4.29
Rot. Bonds2

About 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid

4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid (PubChem CID 58406592) has the molecular formula C18H12FNO3 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
PubChem CID58406592
Molecular FormulaC18H12FNO3
Molecular Weight309.30 g/mol
Exact Mass309.08
IUPAC Name4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid
SMILES[C-]#[N+]c1ccc(F)cc1C1=CC(C)Oc2ccc(C(=O)O)cc21
InChIInChI=1S/C18H12FNO3/c1-10-7-13(14-9-12(19)4-5-16(14)20-2)15-8-11(18(21)22)3-6-17(15)23-10/h3-10H,1H3,(H,21,22)
InChIKeyQBEAERWKXYQDEZ-UHFFFAOYSA-N
XLogP4.29
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The IUPAC name of 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid (CID 58406592) is 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid.
What is the SMILES notation for 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The canonical SMILES for 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid is [C-]#[N+]c1ccc(F)cc1C1=CC(C)Oc2ccc(C(=O)O)cc21.
What is the InChIKey of 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
The InChIKey is QBEAERWKXYQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO3/c1-10-7-13(14-9-12(19)4-5-16(14)20-2)15-8-11(18(21)22)3-6-17(15)23-10/h3-10H,1H3,(H,21,22).
What are the key properties of 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid?
4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-isocyanophenyl)-2-methyl-2H-chromene-6-carboxylic acid is sourced from PubChem (CID 58406592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).