(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate

C20H13NO4 — CID 9321741

IUPAC(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)oc(=O)c2c1
InChIInChI=1S/C20H13NO4/c1-12(22)24-16-8-9-18-17(11-16)20(23)25-19(21-18)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,1H3
InChIKeyCLYRMTQWVAAKFK-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.93
Rot. Bonds2

About (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate

(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate (PubChem CID 9321741) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
PubChem CID9321741
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate
SMILESCC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)oc(=O)c2c1
InChIInChI=1S/C20H13NO4/c1-12(22)24-16-8-9-18-17(11-16)20(23)25-19(21-18)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,1H3
InChIKeyCLYRMTQWVAAKFK-UHFFFAOYSA-N
XLogP3.93
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzyl-4-oxo-3,1-benzoxazin-6-yl) acetate
CID 789612
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
2-[6-(6-carboxy-4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-4-oxo-3,1-benzoxazine-6-carboxylic acid
CID 18432266
[2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 1274423
[2-(2-methyl-3-nitrophenyl)-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 752378
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
[2-(3-ethoxyphenyl)-4-oxo-3,1-benzoxazin-6-yl] propanoate
CID 2228792
(4-acridin-2-ylphenyl) acetate
CID 139787124
2-(4-bromophenyl)-6-methoxy-3,1-benzoxazin-4-one
CID 21082436
2-(4-chlorophenyl)-6-methoxy-3,1-benzoxazin-4-one
CID 71330911
[2-[2-(4-formylphenyl)ethenyl]-4-oxo-3,1-benzoxazin-6-yl] acetate
CID 626222

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The IUPAC name of (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate (CID 9321741) is (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate.
What is the SMILES notation for (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The canonical SMILES for (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate is CC(=O)Oc1ccc2nc(-c3ccc4ccccc4c3)oc(=O)c2c1.
What is the InChIKey of (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate?
The InChIKey is CLYRMTQWVAAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c1-12(22)24-16-8-9-18-17(11-16)20(23)25-19(21-18)15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,1H3.
What are the key properties of (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate?
(2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate has a molecular weight of 331.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-4-oxo-3,1-benzoxazin-6-yl) acetate is sourced from PubChem (CID 9321741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).