6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one

C20H16N2O3 — CID 172562227

IUPAC6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESNc1ccc2c(c1)C(=O)NC(c1cccc(Oc3ccccc3)c1)O2
InChIInChI=1S/C20H16N2O3/c21-14-9-10-18-17(12-14)19(23)22-20(25-18)13-5-4-8-16(11-13)24-15-6-2-1-3-7-15/h1-12,20H,21H2,(H,22,23)
InChIKeyNGZYRHNVHQKXGV-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.88
Rot. Bonds3

About 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one

6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 172562227) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID172562227
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESNc1ccc2c(c1)C(=O)NC(c1cccc(Oc3ccccc3)c1)O2
InChIInChI=1S/C20H16N2O3/c21-14-9-10-18-17(12-14)19(23)22-20(25-18)13-5-4-8-16(11-13)24-15-6-2-1-3-7-15/h1-12,20H,21H2,(H,22,23)
InChIKeyNGZYRHNVHQKXGV-UHFFFAOYSA-N
XLogP3.88
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (CID 172562227) is 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is Nc1ccc2c(c1)C(=O)NC(c1cccc(Oc3ccccc3)c1)O2.
What is the InChIKey of 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is NGZYRHNVHQKXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-14-9-10-18-17(12-14)19(23)22-20(25-18)13-5-4-8-16(11-13)24-15-6-2-1-3-7-15/h1-12,20H,21H2,(H,22,23).
What are the key properties of 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 332.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-phenoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 172562227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).