methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate

C28H25BrO4 — CID 142679051

IUPACmethyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate
SMILESCOC(=O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OC)cc2c1Br
InChIInChI=1S/C28H25BrO4/c1-31-25-17-24-21(15-22(25)13-19-9-5-3-6-10-19)16-23(14-20-11-7-4-8-12-20)28(27(24)29)33-18-26(30)32-2/h3-12,15-17H,13-14,18H2,1-2H3
InChIKeyGHCYGCTWZNHNHO-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.34
Rot. Bonds8

About methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate

methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate (PubChem CID 142679051) has the molecular formula C28H25BrO4 and a molecular weight of 505.41 g/mol. Its IUPAC name is methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate
PubChem CID142679051
Molecular FormulaC28H25BrO4
Molecular Weight505.41 g/mol
Exact Mass504.09
IUPAC Namemethyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate
SMILESCOC(=O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OC)cc2c1Br
InChIInChI=1S/C28H25BrO4/c1-31-25-17-24-21(15-22(25)13-19-9-5-3-6-10-19)16-23(14-20-11-7-4-8-12-20)28(27(24)29)33-18-26(30)32-2/h3-12,15-17H,13-14,18H2,1-2H3
InChIKeyGHCYGCTWZNHNHO-UHFFFAOYSA-N
XLogP6.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid
CID 142679062
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
methyl 2-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60889256
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methyl-(2-phenylethyl)azanium
CID 2237530
methyl 2-[2-methoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60882991

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate?
The IUPAC name of methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate (CID 142679051) is methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate.
What is the SMILES notation for methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate?
The canonical SMILES for methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate is COC(=O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OC)cc2c1Br.
What is the InChIKey of methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate?
The InChIKey is GHCYGCTWZNHNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrO4/c1-31-25-17-24-21(15-22(25)13-19-9-5-3-6-10-19)16-23(14-20-11-7-4-8-12-20)28(27(24)29)33-18-26(30)32-2/h3-12,15-17H,13-14,18H2,1-2H3.
What are the key properties of methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate?
methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate has a molecular weight of 505.41 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 142679051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).