methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate

C23H21BrO4 — CID 22241464

IUPACmethyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrO4/c1-16-6-3-8-18(22(16)23(25)26-2)15-28-21-11-5-10-20(13-21)27-14-17-7-4-9-19(24)12-17/h3-13H,14-15H2,1-2H3
InChIKeyONKMIOBXDYNNGK-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.70
Rot. Bonds7

About methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate

methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate (PubChem CID 22241464) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
PubChem CID22241464
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Namemethyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1COc1cccc(OCc2cccc(Br)c2)c1
InChIInChI=1S/C23H21BrO4/c1-16-6-3-8-18(22(16)23(25)26-2)15-28-21-11-5-10-20(13-21)27-14-17-7-4-9-19(24)12-17/h3-13H,14-15H2,1-2H3
InChIKeyONKMIOBXDYNNGK-UHFFFAOYSA-N
XLogP5.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate with MolForge

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Related Compounds

methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
ethane;2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 142024512
2-[[3-[(4-ethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid
CID 22241581
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
methyl 2-[[3-[(7-chloroquinolin-2-yl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241371
2-[[3-[(6-methoxynaphthalen-2-yl)methoxy]phenoxy]methyl]-6-methylbenzamide
CID 142024369
1-[3-[(3-bromophenyl)methoxy]phenyl]propan-1-one
CID 114079103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate?
The IUPAC name of methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate (CID 22241464) is methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate is COC(=O)c1c(C)cccc1COc1cccc(OCc2cccc(Br)c2)c1.
What is the InChIKey of methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate?
The InChIKey is ONKMIOBXDYNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-16-6-3-8-18(22(16)23(25)26-2)15-28-21-11-5-10-20(13-21)27-14-17-7-4-9-19(24)12-17/h3-13H,14-15H2,1-2H3.
What are the key properties of methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate?
methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate has a molecular weight of 441.32 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(3-bromophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate is sourced from PubChem (CID 22241464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).