3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid

C15H13BrO4 — CID 68510557

IUPAC3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid
SMILESCC(C)OC(=O)c1c(Br)cc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H13BrO4/c1-8(2)20-15(19)13-10-6-4-3-5-9(10)11(14(17)18)7-12(13)16/h3-8H,1-2H3,(H,17,18)
InChIKeyXXYHXAODIVSUPO-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.87
Rot. Bonds3

About 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid

3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid (PubChem CID 68510557) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid
PubChem CID68510557
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid
SMILESCC(C)OC(=O)c1c(Br)cc(C(=O)O)c2ccccc12
InChIInChI=1S/C15H13BrO4/c1-8(2)20-15(19)13-10-6-4-3-5-9(10)11(14(17)18)7-12(13)16/h3-8H,1-2H3,(H,17,18)
InChIKeyXXYHXAODIVSUPO-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid?
The IUPAC name of 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid (CID 68510557) is 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid?
The canonical SMILES for 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid is CC(C)OC(=O)c1c(Br)cc(C(=O)O)c2ccccc12.
What is the InChIKey of 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid?
The InChIKey is XXYHXAODIVSUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-8(2)20-15(19)13-10-6-4-3-5-9(10)11(14(17)18)7-12(13)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid?
3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid has a molecular weight of 337.17 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-propan-2-yloxycarbonylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 68510557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).