methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate

C18H18FNO4 — CID 10568474

IUPACmethyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(OCCc2ccc(F)cc2)ccc(C)[n+]1[O-]
InChIInChI=1S/C18H18FNO4/c1-13-3-9-17(16(20(13)22)8-10-18(21)23-2)24-12-11-14-4-6-15(19)7-5-14/h3-10H,11-12H2,1-2H3/b10-8+
InChIKeyVIDZBPISVNSETH-CSKARUKUSA-N
MW331.34 g/mol
LogP2.58
Rot. Bonds6

About methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate

methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate (PubChem CID 10568474) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate
PubChem CID10568474
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1c(OCCc2ccc(F)cc2)ccc(C)[n+]1[O-]
InChIInChI=1S/C18H18FNO4/c1-13-3-9-17(16(20(13)22)8-10-18(21)23-2)24-12-11-14-4-6-15(19)7-5-14/h3-10H,11-12H2,1-2H3/b10-8+
InChIKeyVIDZBPISVNSETH-CSKARUKUSA-N
XLogP2.58
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[6-methyl-1-oxido-3-(4-phenylbutoxy)pyridin-1-ium-2-yl]prop-2-enoate
CID 10449988
4-[3-[8-(4-methoxyphenyl)octoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]but-3-enoic acid
CID 54106704
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-enoic acid
CID 77011444
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
[5-fluoro-2-[2-(4-methoxyphenyl)ethoxy]phenyl]boronic acid
CID 65445261
methyl (E)-5-[4-(4-fluorophenyl)phenyl]-3-methylpent-2-enoate
CID 82543606
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate (CID 10568474) is methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate is COC(=O)/C=C/c1c(OCCc2ccc(F)cc2)ccc(C)[n+]1[O-].
What is the InChIKey of methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate?
The InChIKey is VIDZBPISVNSETH-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-13-3-9-17(16(20(13)22)8-10-18(21)23-2)24-12-11-14-4-6-15(19)7-5-14/h3-10H,11-12H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate?
methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate has a molecular weight of 331.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-methyl-1-oxidopyridin-1-ium-2-yl]prop-2-enoate is sourced from PubChem (CID 10568474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).