[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate

C17H15NO5 — CID 3155160

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H15NO5/c1-11(19)23-14-5-2-12(3-6-14)17(20)18-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyHSKVYHFMXRSQHR-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.64
Rot. Bonds3

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate

[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate (PubChem CID 3155160) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate
PubChem CID3155160
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H15NO5/c1-11(19)23-14-5-2-12(3-6-14)17(20)18-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10H,8-9H2,1H3,(H,18,20)
InChIKeyHSKVYHFMXRSQHR-UHFFFAOYSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate (CID 3155160) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate?
The InChIKey is HSKVYHFMXRSQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11(19)23-14-5-2-12(3-6-14)17(20)18-13-4-7-15-16(10-13)22-9-8-21-15/h2-7,10H,8-9H2,1H3,(H,18,20).
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate has a molecular weight of 313.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl] acetate is sourced from PubChem (CID 3155160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).