2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate

C19H20BrFO4 — CID 144860547

IUPAC2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate
SMILESCOC=O.COc1cccc(C2CC2)c1COc1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFO2.C2H4O2/c1-20-16-4-2-3-13(11-5-6-11)14(16)10-21-17-8-7-12(19)9-15(17)18;1-4-2-3/h2-4,7-9,11H,5-6,10H2,1H3;2H,1H3
InChIKeyJEJCIPZMYFPTIJ-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.84
Rot. Bonds6

About 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate

2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate (PubChem CID 144860547) has the molecular formula C19H20BrFO4 and a molecular weight of 411.27 g/mol. Its IUPAC name is 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate.

Molecular Properties

Compound Name2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate
PubChem CID144860547
Molecular FormulaC19H20BrFO4
Molecular Weight411.27 g/mol
Exact Mass410.05
IUPAC Name2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate
SMILESCOC=O.COc1cccc(C2CC2)c1COc1ccc(F)cc1Br
InChIInChI=1S/C17H16BrFO2.C2H4O2/c1-20-16-4-2-3-13(11-5-6-11)14(16)10-21-17-8-7-12(19)9-15(17)18;1-4-2-3/h2-4,7-9,11H,5-6,10H2,1H3;2H,1H3
InChIKeyJEJCIPZMYFPTIJ-UHFFFAOYSA-N
XLogP4.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4,5-difluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]benzene;methyl formate
CID 144861284
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645686
3-[(2-bromo-4-fluorophenoxy)methyl]-4-methoxyaniline
CID 43247179
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845
2-[(2-bromo-4-fluorophenoxy)methyl]-3-chloroaniline
CID 63747303
2-bromo-1-cyclopropyl-3-methoxybenzene
CID 130114065
1-ethyl-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene;methyl formate
CID 144933730
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
[3-cyclopropyl-2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649191
3-cyclopropyl-2-[(5-fluoro-2,4-dimethylphenoxy)methyl]benzoyl bromide
CID 121367519
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate?
The IUPAC name of 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate (CID 144860547) is 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate.
What is the SMILES notation for 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate?
The canonical SMILES for 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate is COC=O.COc1cccc(C2CC2)c1COc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate?
The InChIKey is JEJCIPZMYFPTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2.C2H4O2/c1-20-16-4-2-3-13(11-5-6-11)14(16)10-21-17-8-7-12(19)9-15(17)18;1-4-2-3/h2-4,7-9,11H,5-6,10H2,1H3;2H,1H3.
What are the key properties of 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate?
2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate has a molecular weight of 411.27 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2-cyclopropyl-6-methoxyphenyl)methoxy]-4-fluorobenzene;methyl formate is sourced from PubChem (CID 144860547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).