naphthalen-1-yl 5-bromo-2-chlorobenzoate

C17H10BrClO2 — CID 2370407

IUPACnaphthalen-1-yl 5-bromo-2-chlorobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H10BrClO2/c18-12-8-9-15(19)14(10-12)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H
InChIKeyWIMNQBNKGVQXSG-UHFFFAOYSA-N
MW361.62 g/mol
LogP5.47
Rot. Bonds2

About naphthalen-1-yl 5-bromo-2-chlorobenzoate

naphthalen-1-yl 5-bromo-2-chlorobenzoate (PubChem CID 2370407) has the molecular formula C17H10BrClO2 and a molecular weight of 361.62 g/mol. Its IUPAC name is naphthalen-1-yl 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 5-bromo-2-chlorobenzoate
PubChem CID2370407
Molecular FormulaC17H10BrClO2
Molecular Weight361.62 g/mol
Exact Mass359.96
IUPAC Namenaphthalen-1-yl 5-bromo-2-chlorobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc(Br)ccc1Cl
InChIInChI=1S/C17H10BrClO2/c18-12-8-9-15(19)14(10-12)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H
InChIKeyWIMNQBNKGVQXSG-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.62
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
naphthalen-1-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2370556
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate
CID 70561468
naphthalen-1-yl dibenzofuran-1-carboxylate
CID 134956412
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
(5-bromo-2-chlorophenyl)-(2-methylnaphthalen-1-yl)methanone
CID 81430855
(3-acetamidophenyl) 5-bromo-2-chlorobenzoate
CID 5202414
naphthalen-1-yl 2-propan-2-yloxybenzoate
CID 23013102

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 5-bromo-2-chlorobenzoate?
The IUPAC name of naphthalen-1-yl 5-bromo-2-chlorobenzoate (CID 2370407) is naphthalen-1-yl 5-bromo-2-chlorobenzoate.
What is the SMILES notation for naphthalen-1-yl 5-bromo-2-chlorobenzoate?
The canonical SMILES for naphthalen-1-yl 5-bromo-2-chlorobenzoate is O=C(Oc1cccc2ccccc12)c1cc(Br)ccc1Cl.
What is the InChIKey of naphthalen-1-yl 5-bromo-2-chlorobenzoate?
The InChIKey is WIMNQBNKGVQXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClO2/c18-12-8-9-15(19)14(10-12)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H.
What are the key properties of naphthalen-1-yl 5-bromo-2-chlorobenzoate?
naphthalen-1-yl 5-bromo-2-chlorobenzoate has a molecular weight of 361.62 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2370407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).