2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid

C16H13Cl2FN2O4 — CID 90295966

IUPAC2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O4/c1-25-10-3-2-8(9(4-10)7-22)5-20-6-11-12(16(23)24)14(17)21-15(18)13(11)19/h2-4,6,22H,5,7H2,1H3,(H,23,24)/b20-6+
InChIKeyYLKYJYRAGQERCQ-CGOBSMCZSA-N
MW387.19 g/mol
LogP3.35
Rot. Bonds6

About 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid

2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid (PubChem CID 90295966) has the molecular formula C16H13Cl2FN2O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid
PubChem CID90295966
Molecular FormulaC16H13Cl2FN2O4
Molecular Weight387.19 g/mol
Exact Mass386.02
IUPAC Name2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c(CO)c1
InChIInChI=1S/C16H13Cl2FN2O4/c1-25-10-3-2-8(9(4-10)7-22)5-20-6-11-12(16(23)24)14(17)21-15(18)13(11)19/h2-4,6,22H,5,7H2,1H3,(H,23,24)/b20-6+
InChIKeyYLKYJYRAGQERCQ-CGOBSMCZSA-N
XLogP3.35
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.35
H-Bond Donors ≤ 52
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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Related Compounds

3,4-Dimethylphenyl 2,6-dichloro-5-fluoronicotinate
CID 850273
[(Z)-(2-methoxyphenyl)methylideneamino] 2,6-dichloro-5-fluoropyridine-3-carboxylate
CID 5412915
2-methoxybenzaldehyde O-[(2,6-dichloro-5-fluoro-3-pyridinyl)carbonyl]oxime
CID 6877271
2,6-Dichloro-4-((3,5-dimethoxybenzylimino)methyl)-5-fluoronicotinic acid
CID 58317553
4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 58317638
(E)-2,6-Dichloro-4-(((2,4-dimethoxybenzyl)imino)methyl)-5-fluoronicotinic acid
CID 86727250
2,6-Dichloro-4-[(2,3-dimethoxyphenyl)methyliminomethyl]-5-fluoropyridine-3-carboxylic acid
CID 87328611
2,6-Dichloro-4-[[dimethoxy(phenyl)methyl]iminomethyl]-5-fluoropyridine-3-carboxylic acid
CID 87328612
2,6-Dichloro-5-fluoro-4-[[4-(hydroxymethyl)-2-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid
CID 90295963
4,6-dichloro-7-fluoro-2-[[2-(hydroxymethyl)-4-methoxyphenyl]methyl]-1-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90295965
[3-[[(3-Carboxy-2,6-dichloro-5-fluoro-4-pyridinyl)methylideneamino]methyl]-5-methoxyphenyl]oxidanium
CID 160955343
2,6-Dichloro-5-fluoro-4-((4-methoxybenzyl)amino)nicotinic acid
CID 169610362

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid (CID 90295966) is 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid is COc1ccc(C/N=C/c2c(F)c(Cl)nc(Cl)c2C(=O)O)c(CO)c1.
What is the InChIKey of 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid?
The InChIKey is YLKYJYRAGQERCQ-CGOBSMCZSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O4/c1-25-10-3-2-8(9(4-10)7-22)5-20-6-11-12(16(23)24)14(17)21-15(18)13(11)19/h2-4,6,22H,5,7H2,1H3,(H,23,24)/b20-6+.
What are the key properties of 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid?
2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid has a molecular weight of 387.19 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-5-fluoro-4-[[2-(hydroxymethyl)-4-methoxyphenyl]methyliminomethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90295966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).