4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid

C17H17ClO5 — CID 67625793

IUPAC4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)O)=C(CC)O1
InChIInChI=1S/C17H17ClO5/c1-3-11-14(16(19)20)13(9-5-7-10(18)8-6-9)15(17(21)22)12(4-2)23-11/h5-8,13H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCXUQRDZRZWWBDZ-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.95
Rot. Bonds5

About 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid

4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid (PubChem CID 67625793) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid
PubChem CID67625793
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid
SMILESCCC1=C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)O)=C(CC)O1
InChIInChI=1S/C17H17ClO5/c1-3-11-14(16(19)20)13(9-5-7-10(18)8-6-9)15(17(21)22)12(4-2)23-11/h5-8,13H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyCXUQRDZRZWWBDZ-UHFFFAOYSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 4067100
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
CID 88729785
dimethyl 4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102146845
ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
CID 17464793
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
4-(4-chlorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 22949286
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408
2-[3-(4-chlorophenyl)-2-oxo-3H-1-benzofuran-5-yl]acetic acid
CID 3059739
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid (CID 67625793) is 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid is CCC1=C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)O)=C(CC)O1.
What is the InChIKey of 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid?
The InChIKey is CXUQRDZRZWWBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-3-11-14(16(19)20)13(9-5-7-10(18)8-6-9)15(17(21)22)12(4-2)23-11/h5-8,13H,3-4H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid?
4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid has a molecular weight of 336.77 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,6-diethyl-4H-pyran-3,5-dicarboxylic acid is sourced from PubChem (CID 67625793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).