2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid

C18H19O5P — CID 167967871

IUPAC2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
SMILESCP(C)(=O)c1cccc(-c2cc3c(cc2CC(=O)O)OCCO3)c1
InChIInChI=1S/C18H19O5P/c1-24(2,21)14-5-3-4-12(8-14)15-11-17-16(22-6-7-23-17)9-13(15)10-18(19)20/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,19,20)
InChIKeyMKZIKZULVSARQX-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.00
Rot. Bonds4

About 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid

2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid (PubChem CID 167967871) has the molecular formula C18H19O5P and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
PubChem CID167967871
Molecular FormulaC18H19O5P
Molecular Weight346.32 g/mol
Exact Mass346.10
IUPAC Name2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
SMILESCP(C)(=O)c1cccc(-c2cc3c(cc2CC(=O)O)OCCO3)c1
InChIInChI=1S/C18H19O5P/c1-24(2,21)14-5-3-4-12(8-14)15-11-17-16(22-6-7-23-17)9-13(15)10-18(19)20/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,19,20)
InChIKeyMKZIKZULVSARQX-UHFFFAOYSA-N
XLogP3.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
CID 167983424
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
1,1'-biphenyl;2,3-dihydro-1,4-benzodioxin-6-ylphosphonic acid
CID 159667093
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117317862
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
2-[3-(2,3-dihydro-1-benzofuran-6-yl)phenyl]acetic acid
CID 155498945
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
N-benzyl-N-ethyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 110770157

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The IUPAC name of 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid (CID 167967871) is 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The canonical SMILES for 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid is CP(C)(=O)c1cccc(-c2cc3c(cc2CC(=O)O)OCCO3)c1.
What is the InChIKey of 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
The InChIKey is MKZIKZULVSARQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O5P/c1-24(2,21)14-5-3-4-12(8-14)15-11-17-16(22-6-7-23-17)9-13(15)10-18(19)20/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid?
2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid has a molecular weight of 346.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-dimethylphosphorylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid is sourced from PubChem (CID 167967871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).