4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid

C19H13Cl2O5P — CID 146520850

IUPAC4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid
SMILESCCOP(=O)(C#Cc1cc(Cl)c(C(=O)O)c(Cl)c1)c1ccc2ccoc2c1
InChIInChI=1S/C19H13Cl2O5P/c1-2-26-27(24,14-4-3-13-5-7-25-17(13)11-14)8-6-12-9-15(20)18(19(22)23)16(21)10-12/h3-5,7,9-11H,2H2,1H3,(H,22,23)
InChIKeyGSMHPUAVJPOSAH-UHFFFAOYSA-N
MW423.19 g/mol
LogP5.39
Rot. Bonds4

About 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid

4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid (PubChem CID 146520850) has the molecular formula C19H13Cl2O5P and a molecular weight of 423.19 g/mol. Its IUPAC name is 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid
PubChem CID146520850
Molecular FormulaC19H13Cl2O5P
Molecular Weight423.19 g/mol
Exact Mass421.99
IUPAC Name4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid
SMILESCCOP(=O)(C#Cc1cc(Cl)c(C(=O)O)c(Cl)c1)c1ccc2ccoc2c1
InChIInChI=1S/C19H13Cl2O5P/c1-2-26-27(24,14-4-3-13-5-7-25-17(13)11-14)8-6-12-9-15(20)18(19(22)23)16(21)10-12/h3-5,7,9-11H,2H2,1H3,(H,22,23)
InChIKeyGSMHPUAVJPOSAH-UHFFFAOYSA-N
XLogP5.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.19
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid?
The IUPAC name of 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid (CID 146520850) is 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid.
What is the SMILES notation for 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid?
The canonical SMILES for 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid is CCOP(=O)(C#Cc1cc(Cl)c(C(=O)O)c(Cl)c1)c1ccc2ccoc2c1.
What is the InChIKey of 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid?
The InChIKey is GSMHPUAVJPOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2O5P/c1-2-26-27(24,14-4-3-13-5-7-25-17(13)11-14)8-6-12-9-15(20)18(19(22)23)16(21)10-12/h3-5,7,9-11H,2H2,1H3,(H,22,23).
What are the key properties of 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid?
4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid has a molecular weight of 423.19 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzofuran-6-yl(ethoxy)phosphoryl]ethynyl]-2,6-dichlorobenzoic acid is sourced from PubChem (CID 146520850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).