1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid

C18H13BrO4 — CID 170035579

IUPAC1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc2c(-c3ccc(Br)cc3)c(C(=O)O)cc(O)c2c1
InChIInChI=1S/C18H13BrO4/c1-23-12-6-7-13-14(8-12)16(20)9-15(18(21)22)17(13)10-2-4-11(19)5-3-10/h2-9,20H,1H3,(H,21,22)
InChIKeyZCUAUDUYWAIECQ-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.68
Rot. Bonds3

About 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid

1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid (PubChem CID 170035579) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
PubChem CID170035579
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc2c(-c3ccc(Br)cc3)c(C(=O)O)cc(O)c2c1
InChIInChI=1S/C18H13BrO4/c1-23-12-6-7-13-14(8-12)16(20)9-15(18(21)22)17(13)10-2-4-11(19)5-3-10/h2-9,20H,1H3,(H,21,22)
InChIKeyZCUAUDUYWAIECQ-UHFFFAOYSA-N
XLogP4.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid (CID 170035579) is 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid is COc1ccc2c(-c3ccc(Br)cc3)c(C(=O)O)cc(O)c2c1.
What is the InChIKey of 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid?
The InChIKey is ZCUAUDUYWAIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-23-12-6-7-13-14(8-12)16(20)9-15(18(21)22)17(13)10-2-4-11(19)5-3-10/h2-9,20H,1H3,(H,21,22).
What are the key properties of 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid?
1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid has a molecular weight of 373.20 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 170035579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).