8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

C17H20N2O4 — CID 58966671

IUPAC8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCCCCCN1CCOc2c(-c3ncco3)cc(C(=O)O)cc21
InChIInChI=1S/C17H20N2O4/c1-2-3-4-6-19-7-9-22-15-13(16-18-5-8-23-16)10-12(17(20)21)11-14(15)19/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,20,21)
InChIKeyHHPXZMHJJWIELH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.43
Rot. Bonds6

About 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid

8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (PubChem CID 58966671) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.

Molecular Properties

Compound Name8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
PubChem CID58966671
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
SMILESCCCCCN1CCOc2c(-c3ncco3)cc(C(=O)O)cc21
InChIInChI=1S/C17H20N2O4/c1-2-3-4-6-19-7-9-22-15-13(16-18-5-8-23-16)10-12(17(20)21)11-14(15)19/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,20,21)
InChIKeyHHPXZMHJJWIELH-UHFFFAOYSA-N
XLogP3.43
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The IUPAC name of 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid (CID 58966671) is 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid.
What is the SMILES notation for 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The canonical SMILES for 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is CCCCCN1CCOc2c(-c3ncco3)cc(C(=O)O)cc21.
What is the InChIKey of 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
The InChIKey is HHPXZMHJJWIELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-3-4-6-19-7-9-22-15-13(16-18-5-8-23-16)10-12(17(20)21)11-14(15)19/h5,8,10-11H,2-4,6-7,9H2,1H3,(H,20,21).
What are the key properties of 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid?
8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-oxazol-2-yl)-4-pentyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid is sourced from PubChem (CID 58966671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).