1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane

C22H29Cl2NO2 — CID 143311508

IUPAC1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane
SMILESCC(=O)c1cccc(COc2ccc(Cl)cc2Cl)n1.CCCC(C)CCC
InChIInChI=1S/C14H11Cl2NO2.C8H18/c1-9(18)13-4-2-3-11(17-13)8-19-14-6-5-10(15)7-12(14)16;1-4-6-8(3)7-5-2/h2-7H,8H2,1H3;8H,4-7H2,1-3H3
InChIKeyWBIWLJDQMJFUGY-UHFFFAOYSA-N
MW410.39 g/mol
LogP7.39
Rot. Bonds8

About 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane

1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane (PubChem CID 143311508) has the molecular formula C22H29Cl2NO2 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane.

Molecular Properties

Compound Name1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane
PubChem CID143311508
Molecular FormulaC22H29Cl2NO2
Molecular Weight410.39 g/mol
Exact Mass409.16
IUPAC Name1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane
SMILESCC(=O)c1cccc(COc2ccc(Cl)cc2Cl)n1.CCCC(C)CCC
InChIInChI=1S/C14H11Cl2NO2.C8H18/c1-9(18)13-4-2-3-11(17-13)8-19-14-6-5-10(15)7-12(14)16;1-4-6-8(3)7-5-2/h2-7H,8H2,1H3;8H,4-7H2,1-3H3
InChIKeyWBIWLJDQMJFUGY-UHFFFAOYSA-N
XLogP7.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106908117
methyl 6-[[4-chloro-2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxylate
CID 155153757
[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]hydrazine
CID 79233690
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
[6-[(2-chloro-4-methylphenoxy)methyl]-2-pyridinyl]-(2,5-dimethylcyclopentyl)methanone
CID 143311484
6-(2-methylpentoxymethyl)pyridine-2-carbohydrazide
CID 106908991
6-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbohydrazide
CID 106908889
6-[(2-chloro-4-methylphenoxy)methyl]-N-cyclohexylpyridine-2-carboxamide
CID 58210807
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]-6-methylpyridine
CID 154993538
2-chloro-6-[(5-chloro-2-methylphenoxy)methyl]pyridine
CID 79243153
6-[(4-chlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903207
6-[(2-propoxyphenoxy)methyl]pyridine-2-carboxylic acid
CID 106903239

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane?
The IUPAC name of 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane (CID 143311508) is 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane.
What is the SMILES notation for 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane?
The canonical SMILES for 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane is CC(=O)c1cccc(COc2ccc(Cl)cc2Cl)n1.CCCC(C)CCC.
What is the InChIKey of 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane?
The InChIKey is WBIWLJDQMJFUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2.C8H18/c1-9(18)13-4-2-3-11(17-13)8-19-14-6-5-10(15)7-12(14)16;1-4-6-8(3)7-5-2/h2-7H,8H2,1H3;8H,4-7H2,1-3H3.
What are the key properties of 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane?
1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane has a molecular weight of 410.39 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]ethanone;4-methylheptane is sourced from PubChem (CID 143311508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).