carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate

C18H18ClNO4 — CID 165094086

IUPACcarbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(Cl)CCc2ccccc2)cc(C)n1.O=C=O
InChIInChI=1S/C17H18ClNO2.CO2/c1-12-10-14(11-16(19-12)17(20)21-2)15(18)9-8-13-6-4-3-5-7-13;2-1-3/h3-7,10-11,15H,8-9H2,1-2H3;
InChIKeyXEZVLSFOQQFPBE-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.51
Rot. Bonds5

About carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate

carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate (PubChem CID 165094086) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namecarbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate
PubChem CID165094086
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namecarbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate
SMILESCOC(=O)c1cc(C(Cl)CCc2ccccc2)cc(C)n1.O=C=O
InChIInChI=1S/C17H18ClNO2.CO2/c1-12-10-14(11-16(19-12)17(20)21-2)15(18)9-8-13-6-4-3-5-7-13;2-1-3/h3-7,10-11,15H,8-9H2,1-2H3;
InChIKeyXEZVLSFOQQFPBE-UHFFFAOYSA-N
XLogP3.51
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;methyl 4-chloro-6-methylpyridine-2-carboxylate
CID 158534965
carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
CID 158160079
methyl 6-(4-phenylbutan-2-ylamino)pyrazine-2-carboxylate
CID 66456714
2,4-bis(2,6-dimethyl-4-pyridinyl)-1,5-diphenylpentan-3-one
CID 150680372
1-(2,6-dimethyl-4-pyridinyl)-4-phenylbutan-1-ol
CID 107502681
[2,6-bis(methoxycarbonyl)-4-pyridinyl]methyl-triphenylphosphanium
CID 56935297
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
6-methyl-2-(2-phenylethyl)pyrimidine-4-carboxylic acid
CID 62744842
methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate?
The IUPAC name of carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate (CID 165094086) is carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate.
What is the SMILES notation for carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate?
The canonical SMILES for carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate is COC(=O)c1cc(C(Cl)CCc2ccccc2)cc(C)n1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate?
The InChIKey is XEZVLSFOQQFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2.CO2/c1-12-10-14(11-16(19-12)17(20)21-2)15(18)9-8-13-6-4-3-5-7-13;2-1-3/h3-7,10-11,15H,8-9H2,1-2H3;.
What are the key properties of carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate?
carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 4-(1-chloro-3-phenylpropyl)-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 165094086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).