[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate

C18H18BrFN2O4 — CID 163714330

IUPAC[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate
SMILESCOc1nccc(CCc2ccc(Br)c(OC(C)=O)c2F)c1NC(C)=O
InChIInChI=1S/C18H18BrFN2O4/c1-10(23)22-16-13(8-9-21-18(16)25-3)5-4-12-6-7-14(19)17(15(12)20)26-11(2)24/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyKMAANRUPKICZLV-UHFFFAOYSA-N
MW425.25 g/mol
LogP3.66
Rot. Bonds6

About [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate

[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate (PubChem CID 163714330) has the molecular formula C18H18BrFN2O4 and a molecular weight of 425.25 g/mol. Its IUPAC name is [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate.

Molecular Properties

Compound Name[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate
PubChem CID163714330
Molecular FormulaC18H18BrFN2O4
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC Name[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate
SMILESCOc1nccc(CCc2ccc(Br)c(OC(C)=O)c2F)c1NC(C)=O
InChIInChI=1S/C18H18BrFN2O4/c1-10(23)22-16-13(8-9-21-18(16)25-3)5-4-12-6-7-14(19)17(15(12)20)26-11(2)24/h6-9H,4-5H2,1-3H3,(H,22,23)
InChIKeyKMAANRUPKICZLV-UHFFFAOYSA-N
XLogP3.66
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate?
The IUPAC name of [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate (CID 163714330) is [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate.
What is the SMILES notation for [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate?
The canonical SMILES for [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate is COc1nccc(CCc2ccc(Br)c(OC(C)=O)c2F)c1NC(C)=O.
What is the InChIKey of [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate?
The InChIKey is KMAANRUPKICZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O4/c1-10(23)22-16-13(8-9-21-18(16)25-3)5-4-12-6-7-14(19)17(15(12)20)26-11(2)24/h6-9H,4-5H2,1-3H3,(H,22,23).
What are the key properties of [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate?
[3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate has a molecular weight of 425.25 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-acetamido-2-methoxy-4-pyridinyl)ethyl]-6-bromo-2-fluorophenyl] acetate is sourced from PubChem (CID 163714330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).