4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid

C17H15FO3 — CID 65409083

IUPAC4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(F)c2)CCOc2ccccc21
InChIInChI=1S/C17H15FO3/c18-13-5-3-4-12(10-13)11-17(16(19)20)8-9-21-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11H2,(H,19,20)
InChIKeyCHLCIFYNDVZLDG-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.17
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid

4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 65409083) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
PubChem CID65409083
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(F)c2)CCOc2ccccc21
InChIInChI=1S/C17H15FO3/c18-13-5-3-4-12(10-13)11-17(16(19)20)8-9-21-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11H2,(H,19,20)
InChIKeyCHLCIFYNDVZLDG-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid (CID 65409083) is 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid is O=C(O)C1(Cc2cccc(F)c2)CCOc2ccccc21.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is CHLCIFYNDVZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c18-13-5-3-4-12(10-13)11-17(16(19)20)8-9-21-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11H2,(H,19,20).
What are the key properties of 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid?
4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 286.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 65409083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).