5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid

C17H20Cl2N2O3 — CID 22058584

IUPAC5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCCCCCOc1ccc(Cn2c(C)nc(Cl)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-13-7-6-12(14(18)9-13)10-21-11(2)20-16(19)15(21)17(22)23/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,23)
InChIKeyZUVPVPNUKSJOLY-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.81
Rot. Bonds8

About 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid

5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid (PubChem CID 22058584) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid
PubChem CID22058584
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid
SMILESCCCCCOc1ccc(Cn2c(C)nc(Cl)c2C(=O)O)c(Cl)c1
InChIInChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-13-7-6-12(14(18)9-13)10-21-11(2)20-16(19)15(21)17(22)23/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,23)
InChIKeyZUVPVPNUKSJOLY-UHFFFAOYSA-N
XLogP4.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid (CID 22058584) is 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid is CCCCCOc1ccc(Cn2c(C)nc(Cl)c2C(=O)O)c(Cl)c1.
What is the InChIKey of 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid?
The InChIKey is ZUVPVPNUKSJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-13-7-6-12(14(18)9-13)10-21-11(2)20-16(19)15(21)17(22)23/h6-7,9H,3-5,8,10H2,1-2H3,(H,22,23).
What are the key properties of 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid?
5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid has a molecular weight of 371.26 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 22058584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).