3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid

C14H15BrO5 — CID 106470035

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)COCCC2=O)cc1Br
InChIInChI=1S/C14H15BrO5/c1-19-11-3-2-9(6-10(11)15)7-14(13(17)18)8-20-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyHZXHUMVXEZGPSL-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.06
Rot. Bonds4

About 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470035) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470035
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESCOc1ccc(CC2(C(=O)O)COCCC2=O)cc1Br
InChIInChI=1S/C14H15BrO5/c1-19-11-3-2-9(6-10(11)15)7-14(13(17)18)8-20-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyHZXHUMVXEZGPSL-UHFFFAOYSA-N
XLogP2.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574990
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470096
3-[(2-chloro-4-methylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106865490
3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469942
3-[(1-ethylpyrazol-4-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470065
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469906
N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
CID 62718375
1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116603234
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
3-(2,2-difluoro-2-phenylethyl)-4-oxooxane-3-carboxylic acid
CID 106470058

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106470035) is 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid is COc1ccc(CC2(C(=O)O)COCCC2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is HZXHUMVXEZGPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-19-11-3-2-9(6-10(11)15)7-14(13(17)18)8-20-5-4-12(14)16/h2-3,6H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 343.17 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).