4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid

C16H17ClO5 — CID 150927201

IUPAC4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid
SMILESCC1=CC(C)(c2ccc(Cl)cc2)C(C(=O)O)C(C)(C(=O)O)O1
InChIInChI=1S/C16H17ClO5/c1-9-8-15(2,10-4-6-11(17)7-5-10)12(13(18)19)16(3,22-9)14(20)21/h4-8,12H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLFGQJJNGQFJBKV-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.08
Rot. Bonds3

About 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid

4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid (PubChem CID 150927201) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid
PubChem CID150927201
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid
SMILESCC1=CC(C)(c2ccc(Cl)cc2)C(C(=O)O)C(C)(C(=O)O)O1
InChIInChI=1S/C16H17ClO5/c1-9-8-15(2,10-4-6-11(17)7-5-10)12(13(18)19)16(3,22-9)14(20)21/h4-8,12H,1-3H3,(H,18,19)(H,20,21)
InChIKeyLFGQJJNGQFJBKV-UHFFFAOYSA-N
XLogP3.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid (CID 150927201) is 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid is CC1=CC(C)(c2ccc(Cl)cc2)C(C(=O)O)C(C)(C(=O)O)O1.
What is the InChIKey of 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid?
The InChIKey is LFGQJJNGQFJBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-9-8-15(2,10-4-6-11(17)7-5-10)12(13(18)19)16(3,22-9)14(20)21/h4-8,12H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid?
4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid has a molecular weight of 324.76 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,4,6-trimethyl-3H-pyran-2,3-dicarboxylic acid is sourced from PubChem (CID 150927201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).