4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid

C14H17BrO4 — CID 62906299

IUPAC4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(Br)cc1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17BrO4/c1-18-12-3-2-11(15)8-10(12)9-14(13(16)17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeySEKOBFUSIDIEKF-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.88
Rot. Bonds4

About 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid

4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid (PubChem CID 62906299) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
PubChem CID62906299
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
SMILESCOc1ccc(Br)cc1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H17BrO4/c1-18-12-3-2-11(15)8-10(12)9-14(13(16)17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17)
InChIKeySEKOBFUSIDIEKF-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

3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
3-[(2,5-dimethoxyphenyl)methyl]oxetane-3-carboxylic acid
CID 116930077
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclopropyl]methanol
CID 66023451
1-[(2-methoxy-5-methylphenyl)methyl]cyclooctane-1-carboxylic acid
CID 80609485
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
[1-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methanol
CID 66026762
1-[3-[(5-bromo-2-methoxyphenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 62718338
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[3-(5-bromo-2-methoxyphenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874689
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
1-[1-[(2,5-dimethoxyphenyl)methyl]cyclopropyl]ethanone
CID 95450370

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid (CID 62906299) is 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid is COc1ccc(Br)cc1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid?
The InChIKey is SEKOBFUSIDIEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-18-12-3-2-11(15)8-10(12)9-14(13(16)17)4-6-19-7-5-14/h2-3,8H,4-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid?
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-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 4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62906299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).