5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

C17H12Cl2O4 — CID 988870

IUPAC5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3c(Cl)cccc3Cl)cc2c1C(=O)O
InChIInChI=1S/C17H12Cl2O4/c1-9-16(17(20)21)11-7-10(5-6-15(11)23-9)22-8-12-13(18)3-2-4-14(12)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMGZXVXMTZCLZEV-UHFFFAOYSA-N
MW351.19 g/mol
LogP5.33
Rot. Bonds4

About 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid

5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (PubChem CID 988870) has the molecular formula C17H12Cl2O4 and a molecular weight of 351.19 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
PubChem CID988870
Molecular FormulaC17H12Cl2O4
Molecular Weight351.19 g/mol
Exact Mass350.01
IUPAC Name5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
SMILESCc1oc2ccc(OCc3c(Cl)cccc3Cl)cc2c1C(=O)O
InChIInChI=1S/C17H12Cl2O4/c1-9-16(17(20)21)11-7-10(5-6-15(11)23-9)22-8-12-13(18)3-2-4-14(12)19/h2-7H,8H2,1H3,(H,20,21)
InChIKeyMGZXVXMTZCLZEV-UHFFFAOYSA-N
XLogP5.33
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.19
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380318
5-[(3-bromophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 979577
5-[(3-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163379683
ethane;2-methyl-5-[(1-methyl-6-oxo-2-pyridinyl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380500
2-methyl-5-[(6-methylpyridazin-3-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380674
5-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 163380571
5-[(1S)-1-carboxyethoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 854526
[4-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]phenyl] 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
CID 6126377
ethane;2-methyl-5-[(1-methylimidazol-2-yl)methoxy]-1-benzofuran-3-carboxylic acid
CID 163380236
5-[cyclopropyl(dideuterio)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 178129111
ethyl 5-[(3-chlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 702026
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carbonitrile
CID 170356720

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The IUPAC name of 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid (CID 988870) is 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is Cc1oc2ccc(OCc3c(Cl)cccc3Cl)cc2c1C(=O)O.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
The InChIKey is MGZXVXMTZCLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O4/c1-9-16(17(20)21)11-7-10(5-6-15(11)23-9)22-8-12-13(18)3-2-4-14(12)19/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid?
5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid has a molecular weight of 351.19 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 988870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).