(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate

C19H12BrClO4 — CID 23011156

IUPAC(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESO=Cc1ccc2ccccc2c1OC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C19H12BrClO4/c20-14-7-8-17(16(21)9-14)24-11-18(23)25-19-13(10-22)6-5-12-3-1-2-4-15(12)19/h1-10H,11H2
InChIKeyBDIDSZGBEYYTOK-UHFFFAOYSA-N
MW419.66 g/mol
LogP5.05
Rot. Bonds5

About (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate

(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 23011156) has the molecular formula C19H12BrClO4 and a molecular weight of 419.66 g/mol. Its IUPAC name is (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID23011156
Molecular FormulaC19H12BrClO4
Molecular Weight419.66 g/mol
Exact Mass417.96
IUPAC Name(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESO=Cc1ccc2ccccc2c1OC(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C19H12BrClO4/c20-14-7-8-17(16(21)9-14)24-11-18(23)25-19-13(10-22)6-5-12-3-1-2-4-15(12)19/h1-10H,11H2
InChIKeyBDIDSZGBEYYTOK-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.05
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

(2-formylnaphthalen-1-yl) 2-(2,4-dichlorophenoxy)acetate
CID 23010873
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
(2-formylnaphthalen-1-yl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013192
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-naphthalen-2-yloxyacetohydrazide
CID 4632609
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 2235068
N-benzyl-2-(4-bromo-2-chlorophenoxy)acetamide
CID 2906661
(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979

Frequently Asked Questions

What is the IUPAC name of (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate (CID 23011156) is (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate is O=Cc1ccc2ccccc2c1OC(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is BDIDSZGBEYYTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClO4/c20-14-7-8-17(16(21)9-14)24-11-18(23)25-19-13(10-22)6-5-12-3-1-2-4-15(12)19/h1-10H,11H2.
What are the key properties of (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate?
(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 419.66 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 23011156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).