(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate

C19H18BrNO4 — CID 38959105

IUPAC(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc(C)c(OC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C19H18BrNO4/c1-11-6-12(2)19(13(3)7-11)25-18(23)9-21-15-5-4-14(20)8-16(15)24-10-17(21)22/h4-8H,9-10H2,1-3H3
InChIKeyVJQVZDCIKYDCSW-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.71
Rot. Bonds3

About (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate

(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 38959105) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID38959105
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc(C)c(OC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C)c1
InChIInChI=1S/C19H18BrNO4/c1-11-6-12(2)19(13(3)7-11)25-18(23)9-21-15-5-4-14(20)8-16(15)24-10-17(21)22/h4-8H,9-10H2,1-3H3
InChIKeyVJQVZDCIKYDCSW-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 38959105) is (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate is Cc1cc(C)c(OC(=O)CN2C(=O)COc3cc(Br)ccc32)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is VJQVZDCIKYDCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-11-6-12(2)19(13(3)7-11)25-18(23)9-21-15-5-4-14(20)8-16(15)24-10-17(21)22/h4-8H,9-10H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate?
(2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 404.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 38959105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).