(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate

C18H12BrClO3 — CID 1299015

IUPAC(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
SMILESO=C(COc1cccc2ccccc12)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C18H12BrClO3/c19-15-10-13(20)8-9-17(15)23-18(21)11-22-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2
InChIKeyKTURXHFIWRQLPN-UHFFFAOYSA-N
MW391.65 g/mol
LogP5.24
Rot. Bonds4

About (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate

(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate (PubChem CID 1299015) has the molecular formula C18H12BrClO3 and a molecular weight of 391.65 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
PubChem CID1299015
Molecular FormulaC18H12BrClO3
Molecular Weight391.65 g/mol
Exact Mass389.97
IUPAC Name(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
SMILESO=C(COc1cccc2ccccc12)Oc1ccc(Cl)cc1Br
InChIInChI=1S/C18H12BrClO3/c19-15-10-13(20)8-9-17(15)23-18(21)11-22-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2
InChIKeyKTURXHFIWRQLPN-UHFFFAOYSA-N
XLogP5.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.65
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(2-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010693
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
2-(2-bromo-4-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]acetohydrazide
CID 5229550
(2-bromo-4-chlorophenyl) 2-(1H-indol-3-yl)acetate
CID 26212995
(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 7920899

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate (CID 1299015) is (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate is O=C(COc1cccc2ccccc12)Oc1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate?
The InChIKey is KTURXHFIWRQLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClO3/c19-15-10-13(20)8-9-17(15)23-18(21)11-22-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2.
What are the key properties of (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate?
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate has a molecular weight of 391.65 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate is sourced from PubChem (CID 1299015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).