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

C18H17BrFNO5 — CID 142280332

IUPACmethyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC(OC)/C(F)=C/c2nc(OC)ccc2Br)cc1
InChIInChI=1S/C18H17BrFNO5/c1-23-16-9-8-13(19)15(21-16)10-14(20)18(25-3)26-12-6-4-11(5-7-12)17(22)24-2/h4-10,18H,1-3H3/b14-10-
InChIKeyBENRGZARBBFPRK-UVTDQMKNSA-N
MW426.24 g/mol
LogP4.00
Rot. Bonds7

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

methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate (PubChem CID 142280332) has the molecular formula C18H17BrFNO5 and a molecular weight of 426.24 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate
PubChem CID142280332
Molecular FormulaC18H17BrFNO5
Molecular Weight426.24 g/mol
Exact Mass425.03
IUPAC Namemethyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate
SMILESCOC(=O)c1ccc(OC(OC)/C(F)=C/c2nc(OC)ccc2Br)cc1
InChIInChI=1S/C18H17BrFNO5/c1-23-16-9-8-13(19)15(21-16)10-14(20)18(25-3)26-12-6-4-11(5-7-12)17(22)24-2/h4-10,18H,1-3H3/b14-10-
InChIKeyBENRGZARBBFPRK-UVTDQMKNSA-N
XLogP4.00
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate?
The IUPAC name of methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate (CID 142280332) is methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate.
What is the SMILES notation for methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate?
The canonical SMILES for methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate is COC(=O)c1ccc(OC(OC)/C(F)=C/c2nc(OC)ccc2Br)cc1.
What is the InChIKey of methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate?
The InChIKey is BENRGZARBBFPRK-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H17BrFNO5/c1-23-16-9-8-13(19)15(21-16)10-14(20)18(25-3)26-12-6-4-11(5-7-12)17(22)24-2/h4-10,18H,1-3H3/b14-10-.
What are the key properties of methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate?
methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate has a molecular weight of 426.24 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(3-bromo-6-methoxy-2-pyridinyl)-2-fluoro-1-methoxyprop-2-enoxy]benzoate is sourced from PubChem (CID 142280332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).