methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate

C16H16BrNO4 — CID 22938241

IUPACmethyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OCc2ccncc2)cc1Br
InChIInChI=1S/C16H16BrNO4/c1-20-14-7-12(8-16(19)21-2)13(17)9-15(14)22-10-11-3-5-18-6-4-11/h3-7,9H,8,10H2,1-2H3
InChIKeyIZSAWCXPPLLSFR-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate

methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate (PubChem CID 22938241) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate
PubChem CID22938241
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Namemethyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC)c(OCc2ccncc2)cc1Br
InChIInChI=1S/C16H16BrNO4/c1-20-14-7-12(8-16(19)21-2)13(17)9-15(14)22-10-11-3-5-18-6-4-11/h3-7,9H,8,10H2,1-2H3
InChIKeyIZSAWCXPPLLSFR-UHFFFAOYSA-N
XLogP3.15
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-4-(pyridin-4-ylmethoxy)benzoate
CID 16785387
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
1-bromo-2-(bromomethyl)-4-methoxy-5-phenylmethoxybenzene
CID 12062736
1-bromo-5-methoxy-2-(nitrosomethyl)-4-phenylmethoxybenzene
CID 126540380
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
2-(4-chlorophenyl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 38628569
[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-2-chlorobenzoic acid
CID 66544697
4-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2,6-dichlorophenol
CID 66545022
2-(2,4-dimethoxyphenyl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 43068317
2-(pyridine-4-carbonylamino)ethyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 75416268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate (CID 22938241) is methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate is COC(=O)Cc1cc(OC)c(OCc2ccncc2)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate?
The InChIKey is IZSAWCXPPLLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-20-14-7-12(8-16(19)21-2)13(17)9-15(14)22-10-11-3-5-18-6-4-11/h3-7,9H,8,10H2,1-2H3.
What are the key properties of methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate?
methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate has a molecular weight of 366.21 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 22938241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).