methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate

C15H14ClNO3 — CID 168958454

IUPACmethyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(-c2ccc(CCl)cn2)c1OC
InChIInChI=1S/C15H14ClNO3/c1-19-14-11(4-3-5-12(14)15(18)20-2)13-7-6-10(8-16)9-17-13/h3-7,9H,8H2,1-2H3
InChIKeyBODKQPNZTZWQRN-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.28
Rot. Bonds4

About methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate

methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate (PubChem CID 168958454) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate
PubChem CID168958454
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(-c2ccc(CCl)cn2)c1OC
InChIInChI=1S/C15H14ClNO3/c1-19-14-11(4-3-5-12(14)15(18)20-2)13-7-6-10(8-16)9-17-13/h3-7,9H,8H2,1-2H3
InChIKeyBODKQPNZTZWQRN-UHFFFAOYSA-N
XLogP3.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
methyl 2-[3-(chloromethyl)-5-(2-methoxycarbonylphenyl)phenyl]benzoate
CID 122364093
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 4-[(6-chloro-3-pyridinyl)methyl]-1-methoxynaphthalene-2-carboxylate
CID 86677537
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 2-oxo-1H-quinazoline-5-carboxylate
CID 174971461
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
dimethyl 3-[4-[5-(chloromethyl)-2-pyridinyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389882
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
5-fluoro-2-(2-methoxy-3-methylphenyl)pyridine
CID 170278839
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate (CID 168958454) is methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate is COC(=O)c1cccc(-c2ccc(CCl)cn2)c1OC.
What is the InChIKey of methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate?
The InChIKey is BODKQPNZTZWQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-19-14-11(4-3-5-12(14)15(18)20-2)13-7-6-10(8-16)9-17-13/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate?
methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate has a molecular weight of 291.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(chloromethyl)-2-pyridinyl]-2-methoxybenzoate is sourced from PubChem (CID 168958454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).