2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid

C19H17NO5 — CID 1480548

IUPAC2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid
SMILESCCCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C19H17NO5/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)21)18(22)13-5-3-4-6-14(13)19(23)24/h3-8,10H,2,9,11H2,1H3,(H,23,24)
InChIKeyUDBCXBJIXMMGSX-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.75
Rot. Bonds5

About 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid

2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid (PubChem CID 1480548) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid
PubChem CID1480548
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid
SMILESCCCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21
InChIInChI=1S/C19H17NO5/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)21)18(22)13-5-3-4-6-14(13)19(23)24/h3-8,10H,2,9,11H2,1H3,(H,23,24)
InChIKeyUDBCXBJIXMMGSX-UHFFFAOYSA-N
XLogP2.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid?
The IUPAC name of 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid (CID 1480548) is 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid.
What is the SMILES notation for 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid?
The canonical SMILES for 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid is CCCN1C(=O)COc2ccc(C(=O)c3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid?
The InChIKey is UDBCXBJIXMMGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)21)18(22)13-5-3-4-6-14(13)19(23)24/h3-8,10H,2,9,11H2,1H3,(H,23,24).
What are the key properties of 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid?
2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-propyl-1,4-benzoxazine-6-carbonyl)benzoic acid is sourced from PubChem (CID 1480548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).