2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid

C17H17ClN2O3 — CID 67473848

IUPAC2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(OCC2(c3ccc(Cl)cc3)CC2C(=O)O)c(C)n1
InChIInChI=1S/C17H17ClN2O3/c1-10-15(8-19-11(2)20-10)23-9-17(7-14(17)16(21)22)12-3-5-13(18)6-4-12/h3-6,8,14H,7,9H2,1-2H3,(H,21,22)
InChIKeyZOXCVCKFSHCQBK-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid

2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 67473848) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID67473848
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(OCC2(c3ccc(Cl)cc3)CC2C(=O)O)c(C)n1
InChIInChI=1S/C17H17ClN2O3/c1-10-15(8-19-11(2)20-10)23-9-17(7-14(17)16(21)22)12-3-5-13(18)6-4-12/h3-6,8,14H,7,9H2,1-2H3,(H,21,22)
InChIKeyZOXCVCKFSHCQBK-UHFFFAOYSA-N
XLogP3.17
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid (CID 67473848) is 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid is Cc1ncc(OCC2(c3ccc(Cl)cc3)CC2C(=O)O)c(C)n1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZOXCVCKFSHCQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-10-15(8-19-11(2)20-10)23-9-17(7-14(17)16(21)22)12-3-5-13(18)6-4-12/h3-6,8,14H,7,9H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid?
2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 332.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(2,4-dimethylpyrimidin-5-yl)oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67473848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).