methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate

C23H22BrNO4 — CID 18973830

IUPACmethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CCc2cc(Br)ccc2OCc2ccccc2)nc1OC
InChIInChI=1S/C23H22BrNO4/c1-27-22-20(23(26)28-2)12-11-19(25-22)10-8-17-14-18(24)9-13-21(17)29-15-16-6-4-3-5-7-16/h3-7,9,11-14H,8,10,15H2,1-2H3
InChIKeyNTCVMBHBFMEPFO-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.00
Rot. Bonds8

About methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate

methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate (PubChem CID 18973830) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate
PubChem CID18973830
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC Namemethyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CCc2cc(Br)ccc2OCc2ccccc2)nc1OC
InChIInChI=1S/C23H22BrNO4/c1-27-22-20(23(26)28-2)12-11-19(25-22)10-8-17-14-18(24)9-13-21(17)29-15-16-6-4-3-5-7-16/h3-7,9,11-14H,8,10,15H2,1-2H3
InChIKeyNTCVMBHBFMEPFO-UHFFFAOYSA-N
XLogP5.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate (CID 18973830) is methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate is COC(=O)c1ccc(CCc2cc(Br)ccc2OCc2ccccc2)nc1OC.
What is the InChIKey of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate?
The InChIKey is NTCVMBHBFMEPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-27-22-20(23(26)28-2)12-11-19(25-22)10-8-17-14-18(24)9-13-21(17)29-15-16-6-4-3-5-7-16/h3-7,9,11-14H,8,10,15H2,1-2H3.
What are the key properties of methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate?
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]-2-methoxypyridine-3-carboxylate is sourced from PubChem (CID 18973830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).