[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate

C27H18N2O5 — CID 143844163

IUPAC[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1-c1nc2ccccc2c(=O)o1
InChIInChI=1S/C27H18N2O5/c1-16(30)33-24-15-18-9-3-2-8-17(18)14-21(24)25(31)28-22-12-6-4-10-19(22)26-29-23-13-7-5-11-20(23)27(32)34-26/h2-15H,1H3,(H,28,31)
InChIKeyBHKZASAPVUHBLB-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.19
Rot. Bonds4

About [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate

[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate (PubChem CID 143844163) has the molecular formula C27H18N2O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
PubChem CID143844163
Molecular FormulaC27H18N2O5
Molecular Weight450.45 g/mol
Exact Mass450.12
IUPAC Name[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1-c1nc2ccccc2c(=O)o1
InChIInChI=1S/C27H18N2O5/c1-16(30)33-24-15-18-9-3-2-8-17(18)14-21(24)25(31)28-22-12-6-4-10-19(22)26-29-23-13-7-5-11-20(23)27(32)34-26/h2-15H,1H3,(H,28,31)
InChIKeyBHKZASAPVUHBLB-UHFFFAOYSA-N
XLogP5.19
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzamide
CID 143844116
9,10-dioxo-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]anthracene-2-carboxamide
CID 143844115
2,2,2-trifluoro-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 825300
molecular hydrogen;N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-phenylbenzamide
CID 143844150
1-(3-methoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616068
N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]pyrazine-2-carboxamide
CID 143844190
[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
CID 4158404
1-(4-ethoxyphenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616073
N-[5-amino-2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-carboxamide
CID 143844182
1-(3-chlorophenyl)-3-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]urea
CID 58616063
3-methoxy-N-[5-[(3-methoxynaphthalene-2-carbonyl)amino]naphthalen-1-yl]naphthalene-2-carboxamide
CID 5082580
2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540448

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The IUPAC name of [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate (CID 143844163) is [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The canonical SMILES for [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate is CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1-c1nc2ccccc2c(=O)o1.
What is the InChIKey of [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate?
The InChIKey is BHKZASAPVUHBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5/c1-16(30)33-24-15-18-9-3-2-8-17(18)14-21(24)25(31)28-22-12-6-4-10-19(22)26-29-23-13-7-5-11-20(23)27(32)34-26/h2-15H,1H3,(H,28,31).
What are the key properties of [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate?
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate has a molecular weight of 450.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 143844163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).