methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride

C17H18ClNO3 — CID 10519695

IUPACmethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride
SMILESCOC(=O)/C=C/c1ccc[n+](Cc2ccc(OC)cc2)c1.[Cl-]
InChIInChI=1S/C17H18NO3.ClH/c1-20-16-8-5-15(6-9-16)13-18-11-3-4-14(12-18)7-10-17(19)21-2;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyXMGXFIYCHAFFIL-HCUGZAAXSA-M
MW319.79 g/mol
LogP-0.78
Rot. Bonds5

About methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride

methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride (PubChem CID 10519695) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride.

Molecular Properties

Compound Namemethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride
PubChem CID10519695
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namemethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride
SMILESCOC(=O)/C=C/c1ccc[n+](Cc2ccc(OC)cc2)c1.[Cl-]
InChIInChI=1S/C17H18NO3.ClH/c1-20-16-8-5-15(6-9-16)13-18-11-3-4-14(12-18)7-10-17(19)21-2;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b10-7+;
InChIKeyXMGXFIYCHAFFIL-HCUGZAAXSA-M
XLogP-0.78
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl (E)-3-[4-(iodomethyl)phenyl]prop-2-enoate
CID 121222493
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
[1-[(4-methoxyphenyl)methyl]-3-methylpyridin-1-ium-4-yl]methyl acetate chloride
CID 118903968
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride?
The IUPAC name of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride (CID 10519695) is methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride.
What is the SMILES notation for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride?
The canonical SMILES for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride is COC(=O)/C=C/c1ccc[n+](Cc2ccc(OC)cc2)c1.[Cl-].
What is the InChIKey of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride?
The InChIKey is XMGXFIYCHAFFIL-HCUGZAAXSA-M. The full InChI is InChI=1S/C17H18NO3.ClH/c1-20-16-8-5-15(6-9-16)13-18-11-3-4-14(12-18)7-10-17(19)21-2;/h3-12H,13H2,1-2H3;1H/q+1;/p-1/b10-7+;.
What are the key properties of methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride?
methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride has a molecular weight of 319.79 g/mol, XLogP of -0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]prop-2-enoate chloride is sourced from PubChem (CID 10519695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).