2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one

C32H23N2O2P — CID 602972

IUPAC2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc12
InChIInChI=1S/C32H23N2O2P/c35-32-28-21-11-12-22-29(28)33-31(36-32)27-20-10-13-23-30(27)34-37(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26/h1-23H
InChIKeyNKUDPPKTDXSLNS-UHFFFAOYSA-N
MW498.52 g/mol
LogP6.66
Rot. Bonds5

About 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one

2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one (PubChem CID 602972) has the molecular formula C32H23N2O2P and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one
PubChem CID602972
Molecular FormulaC32H23N2O2P
Molecular Weight498.52 g/mol
Exact Mass498.15
IUPAC Name2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc12
InChIInChI=1S/C32H23N2O2P/c35-32-28-21-11-12-22-29(28)33-31(36-32)27-20-10-13-23-30(27)34-37(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26/h1-23H
InChIKeyNKUDPPKTDXSLNS-UHFFFAOYSA-N
XLogP6.66
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 68568728
CID 68568728
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
CID 59140862
triphenyl-[2-[5-[2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-1H-pyrrol-2-yl]phenyl]imino-λ5-phosphane
CID 10876446
2-[6-(4-oxo-3,1-benzoxazin-2-yl)naphthalen-2-yl]-3,1-benzoxazin-4-one
CID 13267780
2-(2-phenoxy-3-pyridinyl)-3,1-benzoxazin-4-one
CID 45273548
2,2,2-trifluoro-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]acetamide
CID 825300
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
2-(6-bromo-1,3-benzodioxol-5-yl)-3,1-benzoxazin-4-one
CID 155933599
2-(3,4-dichlorophenyl)-3,1-benzoxazin-4-one
CID 625977
2,2-dimethyl-5-[[2-(4-oxo-3,1-benzoxazin-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540448
[2-(1,3-benzoxazol-2-yl)phenyl]iminoazanide;zinc
CID 155109070
triphenyl-[2-[(2R,3S)-3-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]oxiran-2-yl]phenyl]imino-lambda5-phosphane
CID 10556984

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one (CID 602972) is 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccccc2N=P(c2ccccc2)(c2ccccc2)c2ccccc2)nc2ccccc12.
What is the InChIKey of 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one?
The InChIKey is NKUDPPKTDXSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N2O2P/c35-32-28-21-11-12-22-29(28)33-31(36-32)27-20-10-13-23-30(27)34-37(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26/h1-23H.
What are the key properties of 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one?
2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one has a molecular weight of 498.52 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(triphenyl-lambda5-phosphanylidene)amino]phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 602972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).