2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid

C16H13Cl2FN2O4 — CID 58317553

IUPAC2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid
SMILESCOc1cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)cc(OC)c1
InChIInChI=1S/C16H13Cl2FN2O4/c1-24-9-3-8(4-10(5-9)25-2)6-20-7-11-12(16(22)23)14(17)21-15(18)13(11)19/h3-5,7H,6H2,1-2H3,(H,22,23)/b20-7+
InChIKeySXQSBABXGXELIX-IFRROFPPSA-N
MW387.19 g/mol
LogP3.86
Rot. Bonds6

About 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid

2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 58317553) has the molecular formula C16H13Cl2FN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid
PubChem CID58317553
Molecular FormulaC16H13Cl2FN2O4
Molecular Weight387.19 g/mol
Exact Mass386.02
IUPAC Name2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid
SMILESCOc1cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)cc(OC)c1
InChIInChI=1S/C16H13Cl2FN2O4/c1-24-9-3-8(4-10(5-9)25-2)6-20-7-11-12(16(22)23)14(17)21-15(18)13(11)19/h3-5,7H,6H2,1-2H3,(H,22,23)/b20-7+
InChIKeySXQSBABXGXELIX-IFRROFPPSA-N
XLogP3.86
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid (CID 58317553) is 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid is COc1cc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)cc(OC)c1.
What is the InChIKey of 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid?
The InChIKey is SXQSBABXGXELIX-IFRROFPPSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O4/c1-24-9-3-8(4-10(5-9)25-2)6-20-7-11-12(16(22)23)14(17)21-15(18)13(11)19/h3-5,7H,6H2,1-2H3,(H,22,23)/b20-7+.
What are the key properties of 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid?
2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 387.19 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[(3,5-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 58317553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).