methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate

C18H18BrNO5 — CID 140840740

IUPACmethyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC(/C=C/c2nc(OC)ccc2Br)OC)cc1
InChIInChI=1S/C18H18BrNO5/c1-22-16-10-8-14(19)15(20-16)9-11-17(23-2)25-13-6-4-12(5-7-13)18(21)24-3/h4-11,17H,1-3H3/b11-9+
InChIKeyBDKCLZQBMJSMKE-PKNBQFBNSA-N
MW408.25 g/mol
LogP3.70
Rot. Bonds7

About methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate

methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate (PubChem CID 140840740) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate
PubChem CID140840740
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Namemethyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC(/C=C/c2nc(OC)ccc2Br)OC)cc1
InChIInChI=1S/C18H18BrNO5/c1-22-16-10-8-14(19)15(20-16)9-11-17(23-2)25-13-6-4-12(5-7-13)18(21)24-3/h4-11,17H,1-3H3/b11-9+
InChIKeyBDKCLZQBMJSMKE-PKNBQFBNSA-N
XLogP3.70
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-(3-bromo-6-methoxy-2-pyridinyl)ethenyl]-3-hydroxybenzoate
CID 140840744
methyl 4-(1-methoxy-2-oxopropoxy)benzoate
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methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
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formic acid;methyl 4-methoxybenzoate
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anisole;methyl 4-methoxybenzoate
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methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
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methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-[(1R)-1-phenylethoxy]benzoate
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CID 106999530

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate?
The IUPAC name of methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate (CID 140840740) is methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate is COC(=O)c1ccc(OC(/C=C/c2nc(OC)ccc2Br)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate?
The InChIKey is BDKCLZQBMJSMKE-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-22-16-10-8-14(19)15(20-16)9-11-17(23-2)25-13-6-4-12(5-7-13)18(21)24-3/h4-11,17H,1-3H3/b11-9+.
What are the key properties of methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate?
methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate has a molecular weight of 408.25 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(3-bromo-6-methoxy-2-pyridinyl)-1-methoxyprop-2-enoxy]benzoate is sourced from PubChem (CID 140840740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).