3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide

C15H16NO3P — CID 138969532

IUPAC3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
SMILESO=P1(OCc2ccccc2)NCc2ccccc2CO1
InChIInChI=1S/C15H16NO3P/c17-20(18-11-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)12-19-20/h1-9H,10-12H2,(H,16,17)
InChIKeyDXHKIFZLQAAGHZ-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.63
Rot. Bonds3

About 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide

3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide (PubChem CID 138969532) has the molecular formula C15H16NO3P and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide.

Molecular Properties

Compound Name3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
PubChem CID138969532
Molecular FormulaC15H16NO3P
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide
SMILESO=P1(OCc2ccccc2)NCc2ccccc2CO1
InChIInChI=1S/C15H16NO3P/c17-20(18-11-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)12-19-20/h1-9H,10-12H2,(H,16,17)
InChIKeyDXHKIFZLQAAGHZ-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 275759
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CID 138969268
3-methoxy-4,5-dihydro-1H-2,4,3lambda5-benzoxazaphosphepine 3-oxide
CID 138969715
3-methoxy-4,7-dihydro-1H-2,4,5,6,3lambda5-benzoxatriazaphosphonine 3-oxide
CID 138969847
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CID 69864102
Phenyl(phosphorosooxy)methanamine
CID 70172052
[Benzyl-[hydroxy(phenylmethoxy)phosphoryl]amino]phosphonic acid
CID 87477785
(S)-[methyl(phenyl)phosphoryl]oxy-phenylmethanamine
CID 89464311
Bis[amino(phenyl)methoxy]-oxophosphanium
CID 118353095
O-[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]hydroxylamine
CID 123496657
N-[aminomethyl-[(2-methylphenyl)methoxy]phosphoryl]-1-phenylmethanamine
CID 123805568

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The IUPAC name of 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide (CID 138969532) is 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide.
What is the SMILES notation for 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The canonical SMILES for 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide is O=P1(OCc2ccccc2)NCc2ccccc2CO1.
What is the InChIKey of 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
The InChIKey is DXHKIFZLQAAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO3P/c17-20(18-11-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)12-19-20/h1-9H,10-12H2,(H,16,17).
What are the key properties of 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide?
3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide has a molecular weight of 289.27 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-4,5-dihydro-1H-2,4,3λ5-benzoxazaphosphepine 3-oxide is sourced from PubChem (CID 138969532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).