4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid

C14H12BrClO4 — CID 63416703

IUPAC4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cc(Br)cc(Cl)c1OCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H12BrClO4/c1-7-3-10(15)5-11(16)13(7)19-6-9-4-12(14(17)18)20-8(9)2/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyPVKCFIGMQZPQLG-UHFFFAOYSA-N
MW359.60 g/mol
LogP4.59
Rot. Bonds4

About 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid

4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 63416703) has the molecular formula C14H12BrClO4 and a molecular weight of 359.60 g/mol. Its IUPAC name is 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID63416703
Molecular FormulaC14H12BrClO4
Molecular Weight359.60 g/mol
Exact Mass357.96
IUPAC Name4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1cc(Br)cc(Cl)c1OCc1cc(C(=O)O)oc1C
InChIInChI=1S/C14H12BrClO4/c1-7-3-10(15)5-11(16)13(7)19-6-9-4-12(14(17)18)20-8(9)2/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyPVKCFIGMQZPQLG-UHFFFAOYSA-N
XLogP4.59
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
4-[(2,4-dibromophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62274306
4-[(4-chloro-2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carbohydrazide
CID 63575453
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 79406595
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102616221
4-[(4-carbamoylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 62273259

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid (CID 63416703) is 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid is Cc1cc(Br)cc(Cl)c1OCc1cc(C(=O)O)oc1C.
What is the InChIKey of 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is PVKCFIGMQZPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO4/c1-7-3-10(15)5-11(16)13(7)19-6-9-4-12(14(17)18)20-8(9)2/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid?
4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 359.60 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 63416703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).