methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate

C14H11Cl2NO3 — CID 59756933

IUPACmethyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c1-19-14(18)9-2-4-10(5-3-9)20-8-12-11(15)6-7-13(16)17-12/h2-7H,8H2,1H3
InChIKeyKVEJRXDKTCZLNR-UHFFFAOYSA-N
MW312.15 g/mol
LogP3.75
Rot. Bonds4

About methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate

methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate (PubChem CID 59756933) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate
PubChem CID59756933
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Namemethyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H11Cl2NO3/c1-19-14(18)9-2-4-10(5-3-9)20-8-12-11(15)6-7-13(16)17-12/h2-7H,8H2,1H3
InChIKeyKVEJRXDKTCZLNR-UHFFFAOYSA-N
XLogP3.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,6-dichloro-2-pyridinyl)methoxy]benzamide
CID 55127310
3,6-dichloro-2-[(4-ethoxyphenoxy)methyl]pyridine
CID 62892935
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
2-[4-[(3,6-dichloro-2-pyridinyl)methoxy]phenyl]ethanol
CID 104743978
3,6-dichloro-2-[(4-nitrophenoxy)methyl]pyridine
CID 62887008
methyl 4-[(5-chlorothiophen-2-yl)methoxy]benzoate
CID 55372452
3,6-dichloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]pyridine
CID 104561220
5-chloro-6-[(4-methoxyphenoxy)methyl]-N-methylpyridin-2-amine
CID 62885465
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[(6-chloro-2-pyridinyl)oxymethyl]benzoate
CID 156540912
5-chloro-6-[(4-methylphenoxy)methyl]pyridin-2-amine
CID 62887232

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate?
The IUPAC name of methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate (CID 59756933) is methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate.
What is the SMILES notation for methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate?
The canonical SMILES for methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate is COC(=O)c1ccc(OCc2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate?
The InChIKey is KVEJRXDKTCZLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-19-14(18)9-2-4-10(5-3-9)20-8-12-11(15)6-7-13(16)17-12/h2-7H,8H2,1H3.
What are the key properties of methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate?
methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate has a molecular weight of 312.15 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,6-dichloro-2-pyridinyl)methoxy]benzoate is sourced from PubChem (CID 59756933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).