3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid

C14H17BrO4 — CID 63014707

IUPAC3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
SMILESCOc1ccc(Br)cc1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C14H17BrO4/c1-18-12-4-3-11(15)7-10(12)8-14(13(16)17)5-2-6-19-9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyNOVYEFGVWZNYAH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.88
Rot. Bonds4

About 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid

3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid (PubChem CID 63014707) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
PubChem CID63014707
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
SMILESCOc1ccc(Br)cc1CC1(C(=O)O)CCCOC1
InChIInChI=1S/C14H17BrO4/c1-18-12-4-3-11(15)7-10(12)8-14(13(16)17)5-2-6-19-9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17)
InChIKeyNOVYEFGVWZNYAH-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
3-[(2-methoxy-3-pyridinyl)methyl]oxane-3-carboxylic acid
CID 103748152
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
3-[[(2-methoxyphenyl)methyl-methylamino]methyl]oxane-3-carboxylic acid
CID 63747090
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
1-[3-[(5-bromo-2-methoxyphenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 62718338
3-[[(2-methoxy-4-methylphenyl)methylamino]methyl]oxane-3-carboxylic acid
CID 166247972
3-[(2-fluorophenyl)methyl]oxane-3-carboxylic acid
CID 55149955
N-(5-bromo-2-methoxyphenyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185194

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid (CID 63014707) is 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid is COc1ccc(Br)cc1CC1(C(=O)O)CCCOC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is NOVYEFGVWZNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-18-12-4-3-11(15)7-10(12)8-14(13(16)17)5-2-6-19-9-14/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid?
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 63014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).