2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid

C18H13BrO2 — CID 174888275

IUPAC2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid
SMILESCc1cc2ccccc2c(C(=O)O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO2/c1-11-10-13-4-2-3-5-15(13)17(18(20)21)16(11)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,20,21)
InChIKeyAEMMNLFKQBGQNR-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.28
Rot. Bonds2

About 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid

2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid (PubChem CID 174888275) has the molecular formula C18H13BrO2 and a molecular weight of 341.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid
PubChem CID174888275
Molecular FormulaC18H13BrO2
Molecular Weight341.20 g/mol
Exact Mass340.01
IUPAC Name2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid
SMILESCc1cc2ccccc2c(C(=O)O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO2/c1-11-10-13-4-2-3-5-15(13)17(18(20)21)16(11)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,20,21)
InChIKeyAEMMNLFKQBGQNR-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.20
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid (CID 174888275) is 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid is Cc1cc2ccccc2c(C(=O)O)c1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid?
The InChIKey is AEMMNLFKQBGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO2/c1-11-10-13-4-2-3-5-15(13)17(18(20)21)16(11)12-6-8-14(19)9-7-12/h2-10H,1H3,(H,20,21).
What are the key properties of 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid?
2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid has a molecular weight of 341.20 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 174888275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).