2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide

C18H16O6S — CID 162056840

IUPAC2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide
SMILESCCc1cc2c(Oc3ccc(C)cc3)cc(C(=O)O)cc2o1.O=S=O
InChIInChI=1S/C18H16O4.O2S/c1-3-13-10-15-16(21-13)8-12(18(19)20)9-17(15)22-14-6-4-11(2)5-7-14;1-3-2/h4-10H,3H2,1-2H3,(H,19,20);
InChIKeyYZHLAHHMUOAWEN-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.12
Rot. Bonds4

About 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide

2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide (PubChem CID 162056840) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide.

Molecular Properties

Compound Name2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide
PubChem CID162056840
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide
SMILESCCc1cc2c(Oc3ccc(C)cc3)cc(C(=O)O)cc2o1.O=S=O
InChIInChI=1S/C18H16O4.O2S/c1-3-13-10-15-16(21-13)8-12(18(19)20)9-17(15)22-14-6-4-11(2)5-7-14;1-3-2/h4-10H,3H2,1-2H3,(H,19,20);
InChIKeyYZHLAHHMUOAWEN-UHFFFAOYSA-N
XLogP4.12
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 158889038
2-(bromomethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
CID 70662602
2-(methoxymethyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxylic acid
CID 66755913
2-ethyl-N-(5-methyl-2-pyridinyl)-4-(4-methylsulfonylphenoxy)-1-benzofuran-6-carboxamide
CID 59559979
2-methyl-4-(4-methylphenoxy)-N-(5-methyl-2-pyridinyl)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 157263368
N-(5-ethyl-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide
CID 58146262
N-(5-fluoro-2-pyridinyl)-2-methyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxamide;sulfur dioxide
CID 162197358
ethyl 2-formyl-4-(4-sulfanylphenoxy)-1-benzofuran-6-carboxylate
CID 143565932
2-N,2-N-dimethyl-4-(4-methylphenoxy)-6-N-(2-methyltriazol-4-yl)-1-benzofuran-2,6-dicarboxamide;sulfur dioxide
CID 158269151
3,4-dimethoxy-5-(4-propylphenoxy)benzoic acid
CID 142698609
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide?
The IUPAC name of 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide (CID 162056840) is 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide.
What is the SMILES notation for 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide?
The canonical SMILES for 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide is CCc1cc2c(Oc3ccc(C)cc3)cc(C(=O)O)cc2o1.O=S=O.
What is the InChIKey of 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide?
The InChIKey is YZHLAHHMUOAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.O2S/c1-3-13-10-15-16(21-13)8-12(18(19)20)9-17(15)22-14-6-4-11(2)5-7-14;1-3-2/h4-10H,3H2,1-2H3,(H,19,20);.
What are the key properties of 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide?
2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide has a molecular weight of 360.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methylphenoxy)-1-benzofuran-6-carboxylic acid;sulfur dioxide is sourced from PubChem (CID 162056840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).