2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate

C20H17BrO4 — CID 2416862

IUPAC2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C20H17BrO4/c1-23-19-13-15-5-3-2-4-14(15)12-18(19)20(22)25-11-10-24-17-8-6-16(21)7-9-17/h2-9,12-13H,10-11H2,1H3
InChIKeyCBWXCRVHDUKLEU-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate

2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate (PubChem CID 2416862) has the molecular formula C20H17BrO4 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
PubChem CID2416862
Molecular FormulaC20H17BrO4
Molecular Weight401.26 g/mol
Exact Mass400.03
IUPAC Name2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCCOc1ccc(Br)cc1
InChIInChI=1S/C20H17BrO4/c1-23-19-13-15-5-3-2-4-14(15)12-18(19)20(22)25-11-10-24-17-8-6-16(21)7-9-17/h2-9,12-13H,10-11H2,1H3
InChIKeyCBWXCRVHDUKLEU-UHFFFAOYSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092
2-(4-bromophenoxy)ethyl 2-(2,4-dimethoxyphenyl)acetate
CID 55368218
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
methyl 2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzoate
CID 7705076
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
(2-methylphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 7766882

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate (CID 2416862) is 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCCOc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate?
The InChIKey is CBWXCRVHDUKLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO4/c1-23-19-13-15-5-3-2-4-14(15)12-18(19)20(22)25-11-10-24-17-8-6-16(21)7-9-17/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate?
2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 2416862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).