5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid

C14H10BrNO4 — CID 83145413

IUPAC5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccc(Br)cc2C#N)cc1C(=O)O
InChIInChI=1S/C14H10BrNO4/c1-8-12(14(17)18)5-11(20-8)7-19-13-3-2-10(15)4-9(13)6-16/h2-5H,7H2,1H3,(H,17,18)
InChIKeyVDUYRBNKESMKJR-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.50
Rot. Bonds4

About 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid

5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 83145413) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID83145413
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccc(Br)cc2C#N)cc1C(=O)O
InChIInChI=1S/C14H10BrNO4/c1-8-12(14(17)18)5-11(20-8)7-19-13-3-2-10(15)4-9(13)6-16/h2-5H,7H2,1H3,(H,17,18)
InChIKeyVDUYRBNKESMKJR-UHFFFAOYSA-N
XLogP3.50
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-2-methylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 63213037
5-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
5-[(4-bromo-2-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 83146121
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
methyl 5-[(5-bromo-2-cyanoanilino)methyl]-2-methylfuran-3-carboxylate
CID 107797435
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
5-[(3-carbamoylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477198

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid (CID 83145413) is 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(COc2ccc(Br)cc2C#N)cc1C(=O)O.
What is the InChIKey of 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is VDUYRBNKESMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c1-8-12(14(17)18)5-11(20-8)7-19-13-3-2-10(15)4-9(13)6-16/h2-5H,7H2,1H3,(H,17,18).
What are the key properties of 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 336.14 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 83145413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).