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

C20H23ClO4 — CID 141081108

IUPAC4-(7-chloro-2,4-dihydro-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=C2CC=CC(Cl)=C2O1
InChIInChI=1S/C20H23ClO4/c1-10-15(19(22)23)11(2)20(3,4)16(17(10)24-5)14-9-12-7-6-8-13(21)18(12)25-14/h6,8-9,14,16H,7H2,1-5H3,(H,22,23)
InChIKeyBVYIFVWGKOCHMN-UHFFFAOYSA-N
MW362.85 g/mol
LogP4.70
Rot. Bonds3

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

4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 141081108) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID141081108
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name4-(7-chloro-2,4-dihydro-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=C2CC=CC(Cl)=C2O1
InChIInChI=1S/C20H23ClO4/c1-10-15(19(22)23)11(2)20(3,4)16(17(10)24-5)14-9-12-7-6-8-13(21)18(12)25-14/h6,8-9,14,16H,7H2,1-5H3,(H,22,23)
InChIKeyBVYIFVWGKOCHMN-UHFFFAOYSA-N
XLogP4.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid (CID 141081108) is 4-(7-chloro-2,4-dihydro-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-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(7-chloro-2,4-dihydro-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=C2CC=CC(Cl)=C2O1.
What is the InChIKey of 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is BVYIFVWGKOCHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-10-15(19(22)23)11(2)20(3,4)16(17(10)24-5)14-9-12-7-6-8-13(21)18(12)25-14/h6,8-9,14,16H,7H2,1-5H3,(H,22,23).
What are the key properties of 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid?
4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 362.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,4-dihydro-1-benzofuran-2-yl)-5-methoxy-2,3,3,6-tetramethylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 141081108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).