(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate

C18H12BrNO5 — CID 17011857

IUPAC(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
SMILESO=C(Oc1ccccc1Br)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C18H12BrNO5/c19-12-3-1-2-4-14(12)24-18(21)13-10-16(25-20-13)11-5-6-15-17(9-11)23-8-7-22-15/h1-6,9-10H,7-8H2
InChIKeyUANJBRUPMMOWQL-UHFFFAOYSA-N
MW402.20 g/mol
LogP4.09
Rot. Bonds3

About (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate

(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate (PubChem CID 17011857) has the molecular formula C18H12BrNO5 and a molecular weight of 402.20 g/mol. Its IUPAC name is (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
PubChem CID17011857
Molecular FormulaC18H12BrNO5
Molecular Weight402.20 g/mol
Exact Mass400.99
IUPAC Name(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate
SMILESO=C(Oc1ccccc1Br)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIInChI=1S/C18H12BrNO5/c19-12-3-1-2-4-14(12)24-18(21)13-10-16(25-20-13)11-5-6-15-17(9-11)23-8-7-22-15/h1-6,9-10H,7-8H2
InChIKeyUANJBRUPMMOWQL-UHFFFAOYSA-N
XLogP4.09
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate?
The IUPAC name of (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate (CID 17011857) is (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate is O=C(Oc1ccccc1Br)c1cc(-c2ccc3c(c2)OCCO3)on1.
What is the InChIKey of (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate?
The InChIKey is UANJBRUPMMOWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO5/c19-12-3-1-2-4-14(12)24-18(21)13-10-16(25-20-13)11-5-6-15-17(9-11)23-8-7-22-15/h1-6,9-10H,7-8H2.
What are the key properties of (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate?
(2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate has a molecular weight of 402.20 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 17011857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).