4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid

C20H21ClO5 — CID 141290497

IUPAC4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(C)C(C(=O)O)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1
InChIInChI=1S/C20H21ClO5/c1-9-15(19(23)24)10(2)20(3,4)16(17(9)25-5)14-8-11-13(22)7-6-12(21)18(11)26-14/h6-8,14,16H,1-5H3,(H,23,24)
InChIKeyAMXOOVHJYCRYQX-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.88
Rot. Bonds3

About 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid

4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 141290497) has the molecular formula C20H21ClO5 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID141290497
Molecular FormulaC20H21ClO5
Molecular Weight376.84 g/mol
Exact Mass376.11
IUPAC Name4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=C(C)C(C(=O)O)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1
InChIInChI=1S/C20H21ClO5/c1-9-15(19(23)24)10(2)20(3,4)16(17(9)25-5)14-8-11-13(22)7-6-12(21)18(11)26-14/h6-8,14,16H,1-5H3,(H,23,24)
InChIKeyAMXOOVHJYCRYQX-UHFFFAOYSA-N
XLogP3.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid (CID 141290497) is 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid is COC1=C(C)C(C(=O)O)=C(C)C(C)(C)C1C1C=C2C(=O)C=CC(Cl)=C2O1.
What is the InChIKey of 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is AMXOOVHJYCRYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO5/c1-9-15(19(23)24)10(2)20(3,4)16(17(9)25-5)14-8-11-13(22)7-6-12(21)18(11)26-14/h6-8,14,16H,1-5H3,(H,23,24).
What are the key properties of 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 376.84 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-4-oxo-2H-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 141290497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).