2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid

C14H13ClO4 — CID 43477473

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1OCc1occc1C(=O)O
InChIInChI=1S/C14H13ClO4/c1-8-5-10(15)6-9(2)13(8)19-7-12-11(14(16)17)3-4-18-12/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyABMBNVLXMPPZBU-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.83
Rot. Bonds4

About 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid

2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43477473) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
PubChem CID43477473
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1OCc1occc1C(=O)O
InChIInChI=1S/C14H13ClO4/c1-8-5-10(15)6-9(2)13(8)19-7-12-11(14(16)17)3-4-18-12/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyABMBNVLXMPPZBU-UHFFFAOYSA-N
XLogP3.83
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43419459
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-[(4-bromo-3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 83133234
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
[3-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-2-yl]methanamine
CID 62450029
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 63497826
2-[(4-bromo-2-propan-2-ylphenoxy)methyl]furan-3-carboxylic acid
CID 115401481

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid (CID 43477473) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid is Cc1cc(Cl)cc(C)c1OCc1occc1C(=O)O.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is ABMBNVLXMPPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-8-5-10(15)6-9(2)13(8)19-7-12-11(14(16)17)3-4-18-12/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).