2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate

C19H15BrO5 — CID 3511092

IUPAC2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C19H15BrO5/c20-12-5-7-13(8-6-12)24-9-10-25-19(23)16-11-17(21)14-3-1-2-4-15(14)18(16)22/h1-8,11,21-22H,9-10H2
InChIKeyNDCDHRSSGVIYDE-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.25
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate

2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 3511092) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID3511092
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Name2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C19H15BrO5/c20-12-5-7-13(8-6-12)24-9-10-25-19(23)16-11-17(21)14-3-1-2-4-15(14)18(16)22/h1-8,11,21-22H,9-10H2
InChIKeyNDCDHRSSGVIYDE-UHFFFAOYSA-N
XLogP4.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 4650787
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2094673
2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
CID 2416862
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
CID 2548738
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
2-(4-bromophenoxy)ethyl 4-aminobenzoate
CID 60643099

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate (CID 3511092) is 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate is O=C(OCCOc1ccc(Br)cc1)c1cc(O)c2ccccc2c1O.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is NDCDHRSSGVIYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c20-12-5-7-13(8-6-12)24-9-10-25-19(23)16-11-17(21)14-3-1-2-4-15(14)18(16)22/h1-8,11,21-22H,9-10H2.
What are the key properties of 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate?
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 403.23 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3511092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).