1-bromo-4-pentoxynaphthalene-2-carboxylic acid

C16H17BrO3 — CID 19363375

IUPAC1-bromo-4-pentoxynaphthalene-2-carboxylic acid
SMILESCCCCCOc1cc(C(=O)O)c(Br)c2ccccc12
InChIInChI=1S/C16H17BrO3/c1-2-3-6-9-20-14-10-13(16(18)19)15(17)12-8-5-4-7-11(12)14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyUARBMGHIAIGVFH-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.87
Rot. Bonds6

About 1-bromo-4-pentoxynaphthalene-2-carboxylic acid

1-bromo-4-pentoxynaphthalene-2-carboxylic acid (PubChem CID 19363375) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-bromo-4-pentoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-bromo-4-pentoxynaphthalene-2-carboxylic acid
PubChem CID19363375
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name1-bromo-4-pentoxynaphthalene-2-carboxylic acid
SMILESCCCCCOc1cc(C(=O)O)c(Br)c2ccccc12
InChIInChI=1S/C16H17BrO3/c1-2-3-6-9-20-14-10-13(16(18)19)15(17)12-8-5-4-7-11(12)14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyUARBMGHIAIGVFH-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-pentoxynaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-pentoxybenzoic acid;hydrochloride
CID 70416265
5-bromo-2-nonoxybenzoic acid
CID 43129492
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
4-hexoxy-1-methyl-N-phenylnaphthalene-2-carboxamide
CID 71169812
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-pentoxyterephthalic acid
CID 86182031
3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
CID 174451976
3-amino-2-pentoxybenzoic acid
CID 112579762
2-(3-pentoxypropoxy)benzoic acid
CID 63074508

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-pentoxynaphthalene-2-carboxylic acid?
The IUPAC name of 1-bromo-4-pentoxynaphthalene-2-carboxylic acid (CID 19363375) is 1-bromo-4-pentoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 1-bromo-4-pentoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 1-bromo-4-pentoxynaphthalene-2-carboxylic acid is CCCCCOc1cc(C(=O)O)c(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-pentoxynaphthalene-2-carboxylic acid?
The InChIKey is UARBMGHIAIGVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-2-3-6-9-20-14-10-13(16(18)19)15(17)12-8-5-4-7-11(12)14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19).
What are the key properties of 1-bromo-4-pentoxynaphthalene-2-carboxylic acid?
1-bromo-4-pentoxynaphthalene-2-carboxylic acid has a molecular weight of 337.21 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pentoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 19363375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).