ethyl 4-bromo-2-naphthalen-2-ylbenzoate

C19H15BrO2 — CID 121421560

IUPACethyl 4-bromo-2-naphthalen-2-ylbenzoate
SMILESCCOC(=O)c1ccc(Br)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C19H15BrO2/c1-2-22-19(21)17-10-9-16(20)12-18(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
InChIKeyINGNOMNQVILDNJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP5.45
Rot. Bonds3

About ethyl 4-bromo-2-naphthalen-2-ylbenzoate

ethyl 4-bromo-2-naphthalen-2-ylbenzoate (PubChem CID 121421560) has the molecular formula C19H15BrO2 and a molecular weight of 355.23 g/mol. Its IUPAC name is ethyl 4-bromo-2-naphthalen-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-2-naphthalen-2-ylbenzoate
PubChem CID121421560
Molecular FormulaC19H15BrO2
Molecular Weight355.23 g/mol
Exact Mass354.03
IUPAC Nameethyl 4-bromo-2-naphthalen-2-ylbenzoate
SMILESCCOC(=O)c1ccc(Br)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C19H15BrO2/c1-2-22-19(21)17-10-9-16(20)12-18(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
InChIKeyINGNOMNQVILDNJ-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.23
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-naphthalen-2-ylbenzoate?
The IUPAC name of ethyl 4-bromo-2-naphthalen-2-ylbenzoate (CID 121421560) is ethyl 4-bromo-2-naphthalen-2-ylbenzoate.
What is the SMILES notation for ethyl 4-bromo-2-naphthalen-2-ylbenzoate?
The canonical SMILES for ethyl 4-bromo-2-naphthalen-2-ylbenzoate is CCOC(=O)c1ccc(Br)cc1-c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-bromo-2-naphthalen-2-ylbenzoate?
The InChIKey is INGNOMNQVILDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO2/c1-2-22-19(21)17-10-9-16(20)12-18(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-bromo-2-naphthalen-2-ylbenzoate?
ethyl 4-bromo-2-naphthalen-2-ylbenzoate has a molecular weight of 355.23 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-naphthalen-2-ylbenzoate is sourced from PubChem (CID 121421560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).