[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate

C26H18N2O4 — CID 4158404

IUPAC[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccc4ccccc4c3o2)cc1
InChIInChI=1S/C26H18N2O4/c1-16(29)31-19-13-10-18(11-14-19)25(30)27-22-9-5-4-8-21(22)26-28-23-15-12-17-6-2-3-7-20(17)24(23)32-26/h2-15H,1H3,(H,27,30)
InChIKeyYOBUMUGVFHXAOZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.83
Rot. Bonds4

About [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate

[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate (PubChem CID 4158404) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
PubChem CID4158404
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccc4ccccc4c3o2)cc1
InChIInChI=1S/C26H18N2O4/c1-16(29)31-19-13-10-18(11-14-19)25(30)27-22-9-5-4-8-21(22)26-28-23-15-12-17-6-2-3-7-20(17)24(23)32-26/h2-15H,1H3,(H,27,30)
InChIKeyYOBUMUGVFHXAOZ-UHFFFAOYSA-N
XLogP5.83
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-4-methoxybenzamide
CID 4086369
N-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-3-methoxybenzamide
CID 5113548
N-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-2-naphthalen-2-yloxyacetamide
CID 3581588
N-(2-benzo[g][1,3]benzoxazol-2-ylphenyl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 4132611
[3-[[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 143844163
N-(2-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-iodobenzamide
CID 4188409
N-[2-(1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 23879270
methyl 4-[[2-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]benzoate
CID 23934647
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-ethoxybenzamide
CID 1496962
tert-butyl 5-[2-[(4-acetyloxybenzoyl)amino]phenyl]pyrazole-1-carboxylate
CID 156564844
[4-[[2-[(2R)-butan-2-yl]phenyl]carbamoyl]phenyl] acetate
CID 41121356

Frequently Asked Questions

What is the IUPAC name of [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate (CID 4158404) is [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccc4ccccc4c3o2)cc1.
What is the InChIKey of [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate?
The InChIKey is YOBUMUGVFHXAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c1-16(29)31-19-13-10-18(11-14-19)25(30)27-22-9-5-4-8-21(22)26-28-23-15-12-17-6-2-3-7-20(17)24(23)32-26/h2-15H,1H3,(H,27,30).
What are the key properties of [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate?
[4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate has a molecular weight of 422.44 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-benzo[g][1,3]benzoxazol-2-ylphenyl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 4158404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).