(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate

C26H19BrO4 — CID 23013192

IUPAC(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
SMILESO=Cc1ccc2ccccc2c1OC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C26H19BrO4/c27-21-12-13-24(30-15-14-18-6-2-1-3-7-18)23(16-21)26(29)31-25-20(17-28)11-10-19-8-4-5-9-22(19)25/h1-13,16-17H,14-15H2
InChIKeyNUNYERQBICJDOE-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.26
Rot. Bonds7

About (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate

(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate (PubChem CID 23013192) has the molecular formula C26H19BrO4 and a molecular weight of 475.34 g/mol. Its IUPAC name is (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
PubChem CID23013192
Molecular FormulaC26H19BrO4
Molecular Weight475.34 g/mol
Exact Mass474.05
IUPAC Name(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
SMILESO=Cc1ccc2ccccc2c1OC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C26H19BrO4/c27-21-12-13-24(30-15-14-18-6-2-1-3-7-18)23(16-21)26(29)31-25-20(17-28)11-10-19-8-4-5-9-22(19)25/h1-13,16-17H,14-15H2
InChIKeyNUNYERQBICJDOE-UHFFFAOYSA-N
XLogP6.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-phenylethoxy)benzoic acid
CID 16641240
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
N-benzyl-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046109
(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011156
5-bromo-N-[2-[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-2-(2-phenylethoxy)benzamide
CID 17046885
2-(2-phenylethoxy)naphthalene-1-carbaldehyde
CID 22687262
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264
N-benzyl-N-[2-[benzyl-[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046888
5-bromo-N-(2-methoxyethyl)-2-(2-phenylethoxy)benzamide
CID 17046177
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
CID 23013347
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
(2-formylnaphthalen-1-yl) 4-(2-phenoxyethoxy)benzoate
CID 23012019

Frequently Asked Questions

What is the IUPAC name of (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate?
The IUPAC name of (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate (CID 23013192) is (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate.
What is the SMILES notation for (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate?
The canonical SMILES for (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate is O=Cc1ccc2ccccc2c1OC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate?
The InChIKey is NUNYERQBICJDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO4/c27-21-12-13-24(30-15-14-18-6-2-1-3-7-18)23(16-21)26(29)31-25-20(17-28)11-10-19-8-4-5-9-22(19)25/h1-13,16-17H,14-15H2.
What are the key properties of (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate?
(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate has a molecular weight of 475.34 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate is sourced from PubChem (CID 23013192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).