methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate

C17H17BrO5 — CID 7705076

IUPACmethyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H17BrO5/c1-20-14-7-8-15(17(19)21-2)16(11-14)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyNDQSBUBFXQECKD-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.70
Rot. Bonds7

About methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate

methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate (PubChem CID 7705076) has the molecular formula C17H17BrO5 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
PubChem CID7705076
Molecular FormulaC17H17BrO5
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)cc1OCCOc1ccc(Br)cc1
InChIInChI=1S/C17H17BrO5/c1-20-14-7-8-15(17(19)21-2)16(11-14)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3
InChIKeyNDQSBUBFXQECKD-UHFFFAOYSA-N
XLogP3.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxybenzoate
CID 52891591
methyl 2-[2-(2-chlorophenoxy)ethoxy]-4-methoxybenzoate
CID 78766506
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxy-N-methylbenzamide
CID 112793987
methyl 2-[(2-bromo-4,5-dimethoxyphenyl)methoxy]-4-methoxybenzoate
CID 16563809
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
4-methoxy-2-(2-phenoxyethoxy)benzamide
CID 18085843
N-[2-(4-bromophenoxy)ethyl]-2,4-dimethoxyaniline
CID 60680640
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
N-[[2-[2-(4-bromophenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 20988942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate?
The IUPAC name of methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate (CID 7705076) is methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate.
What is the SMILES notation for methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate?
The canonical SMILES for methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate is COC(=O)c1ccc(OC)cc1OCCOc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate?
The InChIKey is NDQSBUBFXQECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO5/c1-20-14-7-8-15(17(19)21-2)16(11-14)23-10-9-22-13-5-3-12(18)4-6-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate?
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate has a molecular weight of 381.22 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate is sourced from PubChem (CID 7705076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).