2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline

C26H18ClN4O3P — CID 25112701

IUPAC2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
SMILESO=P(Cl)(Nc1ccccc1-c1nc2ccccc2o1)Nc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C26H18ClN4O3P/c27-35(32,30-19-11-3-1-9-17(19)25-28-21-13-5-7-15-23(21)33-25)31-20-12-4-2-10-18(20)26-29-22-14-6-8-16-24(22)34-26/h1-16H,(H2,30,31,32)
InChIKeyYLVHYDQSRGPLKL-UHFFFAOYSA-N
MW500.88 g/mol
LogP8.17
Rot. Bonds6

About 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline

2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline (PubChem CID 25112701) has the molecular formula C26H18ClN4O3P and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
PubChem CID25112701
Molecular FormulaC26H18ClN4O3P
Molecular Weight500.88 g/mol
Exact Mass500.08
IUPAC Name2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline
SMILESO=P(Cl)(Nc1ccccc1-c1nc2ccccc2o1)Nc1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C26H18ClN4O3P/c27-35(32,30-19-11-3-1-9-17(19)25-28-21-13-5-7-15-23(21)33-25)31-20-12-4-2-10-18(20)26-29-22-14-6-8-16-24(22)34-26/h1-16H,(H2,30,31,32)
InChIKeyYLVHYDQSRGPLKL-UHFFFAOYSA-N
XLogP8.17
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
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
(2R)-2-amino-N-[2-(1,3-benzoxazol-2-yl)phenyl]propanamide
CID 135030644
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
2-[2-(1,3-benzoxazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610199
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
[2-(1,3-benzoxazol-2-yl)phenyl]iminoazanide;zinc
CID 155109070
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-iodobenzamide
CID 2285383

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline (CID 25112701) is 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline is O=P(Cl)(Nc1ccccc1-c1nc2ccccc2o1)Nc1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline?
The InChIKey is YLVHYDQSRGPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN4O3P/c27-35(32,30-19-11-3-1-9-17(19)25-28-21-13-5-7-15-23(21)33-25)31-20-12-4-2-10-18(20)26-29-22-14-6-8-16-24(22)34-26/h1-16H,(H2,30,31,32).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline?
2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline has a molecular weight of 500.88 g/mol, XLogP of 8.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-N-[[2-(1,3-benzoxazol-2-yl)anilino]-chlorophosphoryl]aniline is sourced from PubChem (CID 25112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).