2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane

C31H33Cl3N2O8 — CID 157459600

IUPAC2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane
SMILESC.COCOc1cccc(O)c1C=O.COCOc1cccc(OCc2cccnc2Cl)c1C=O.ClCc1cccnc1Cl
InChIInChI=1S/C15H14ClNO4.C9H10O4.C6H5Cl2N.CH4/c1-19-10-21-14-6-2-5-13(12(14)8-18)20-9-11-4-3-7-17-15(11)16;1-12-6-13-9-4-2-3-8(11)7(9)5-10;7-4-5-2-1-3-9-6(5)8;/h2-8H,9-10H2,1H3;2-5,11H,6H2,1H3;1-3H,4H2;1H4
InChIKeyBTTNLXWNMQAIBR-UHFFFAOYSA-N
MW667.97 g/mol
LogP7.41
Rot. Bonds12

About 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane

2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane (PubChem CID 157459600) has the molecular formula C31H33Cl3N2O8 and a molecular weight of 667.97 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane
PubChem CID157459600
Molecular FormulaC31H33Cl3N2O8
Molecular Weight667.97 g/mol
Exact Mass666.13
IUPAC Name2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane
SMILESC.COCOc1cccc(O)c1C=O.COCOc1cccc(OCc2cccnc2Cl)c1C=O.ClCc1cccnc1Cl
InChIInChI=1S/C15H14ClNO4.C9H10O4.C6H5Cl2N.CH4/c1-19-10-21-14-6-2-5-13(12(14)8-18)20-9-11-4-3-7-17-15(11)16;1-12-6-13-9-4-2-3-8(11)7(9)5-10;7-4-5-2-1-3-9-6(5)8;/h2-8H,9-10H2,1H3;2-5,11H,6H2,1H3;1-3H,4H2;1H4
InChIKeyBTTNLXWNMQAIBR-UHFFFAOYSA-N
XLogP7.41
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.97
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-2-(2-propan-2-ylpyrazol-3-yl)pyridine;2,6-dihydroxybenzaldehyde;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde;hydrochloride
CID 162079929
ethane;2-hydroxy-6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]benzaldehyde
CID 145401287
2-ethyl-6-(methoxymethoxy)benzaldehyde
CID 59509177
6-[3-[(2-formyl-3-hydroxyphenoxy)methyl]-2-pyridinyl]pyridine-2-carbaldehyde
CID 146525171
2-[[2-(3-formylphenyl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
CID 146525241
2-chloro-3-(methoxymethoxy)pyridine
CID 57430080
2-[[2-(azetidine-1-carbonyl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
CID 86298334
4-[3-[(2-formyl-3-hydroxyphenoxy)methyl]-2-pyridinyl]furan-2-carbaldehyde
CID 146525168
2-[2,6-bis(methoxymethoxy)phenyl]-3-hydroxy-6-phenylmethoxybenzaldehyde
CID 135029831
methyl 6-[(2-formyl-3-hydroxyphenoxy)methyl]pyridine-2-carboxylate
CID 139513796
2-[[2-(1-cyclopentylpyrrol-2-yl)-3-pyridinyl]methoxy]-6-hydroxybenzaldehyde
CID 90438070
1-[2-[(2-chloro-3-pyridinyl)methoxy]phenyl]-N-methylmethanamine
CID 106484619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane?
The IUPAC name of 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane (CID 157459600) is 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane.
What is the SMILES notation for 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane?
The canonical SMILES for 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane is C.COCOc1cccc(O)c1C=O.COCOc1cccc(OCc2cccnc2Cl)c1C=O.ClCc1cccnc1Cl.
What is the InChIKey of 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane?
The InChIKey is BTTNLXWNMQAIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4.C9H10O4.C6H5Cl2N.CH4/c1-19-10-21-14-6-2-5-13(12(14)8-18)20-9-11-4-3-7-17-15(11)16;1-12-6-13-9-4-2-3-8(11)7(9)5-10;7-4-5-2-1-3-9-6(5)8;/h2-8H,9-10H2,1H3;2-5,11H,6H2,1H3;1-3H,4H2;1H4.
What are the key properties of 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane?
2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane has a molecular weight of 667.97 g/mol, XLogP of 7.41, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(chloromethyl)pyridine;2-[(2-chloro-3-pyridinyl)methoxy]-6-(methoxymethoxy)benzaldehyde;2-hydroxy-6-(methoxymethoxy)benzaldehyde;methane is sourced from PubChem (CID 157459600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).