2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid

C19H15ClO6 — CID 20984792

IUPAC2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)O
InChIInChI=1S/C19H15ClO6/c1-19(2,18(22)23)26-11-7-8-12-15(9-11)24-10-16(17(12)21)25-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H,22,23)
InChIKeyVDVKBQCGKHJTLO-UHFFFAOYSA-N
MW374.78 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid

2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid (PubChem CID 20984792) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
PubChem CID20984792
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Name2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)O
InChIInChI=1S/C19H15ClO6/c1-19(2,18(22)23)26-11-7-8-12-15(9-11)24-10-16(17(12)21)25-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H,22,23)
InChIKeyVDVKBQCGKHJTLO-UHFFFAOYSA-N
XLogP4.48
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid (CID 20984792) is 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid is CC(C)(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C(=O)O.
What is the InChIKey of 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
The InChIKey is VDVKBQCGKHJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-19(2,18(22)23)26-11-7-8-12-15(9-11)24-10-16(17(12)21)25-14-6-4-3-5-13(14)20/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid?
2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid has a molecular weight of 374.78 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 20984792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).