1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one

C16H16NO3P — CID 142733310

IUPAC1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one
SMILESCCOP1(=O)NC(=O)c2cc(-c3ccccc3)cc(C)c21
InChIInChI=1S/C16H16NO3P/c1-3-20-21(19)15-11(2)9-13(10-14(15)16(18)17-21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19)
InChIKeyIETFQYSUMVSQAB-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.26
Rot. Bonds3

About 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one

1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one (PubChem CID 142733310) has the molecular formula C16H16NO3P and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one.

Molecular Properties

Compound Name1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one
PubChem CID142733310
Molecular FormulaC16H16NO3P
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one
SMILESCCOP1(=O)NC(=O)c2cc(-c3ccccc3)cc(C)c21
InChIInChI=1S/C16H16NO3P/c1-3-20-21(19)15-11(2)9-13(10-14(15)16(18)17-21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19)
InChIKeyIETFQYSUMVSQAB-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.26
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

1-ethyl-7-methyl-1-oxo-2H-2,1λ5-benzazaphosphol-3-one
CID 102132439
1-ethoxy-7,8-dimethyl-3,4-diphenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 72701570
2,6-diethyl-4-phenylpyrylium
CID 15193558
1,2-dimethyl-5-phenyl-3-(3-phenylphenyl)benzene
CID 141408697
ethyl 2-acetyl-3-methyl-5-phenylbenzoate
CID 122378323
1-ethoxy-3,7-dimethyl-4-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 118537026
5-(3,5-diphenylphenyl)-2-methyl-1,3-diphenylbenzene
CID 58760870
ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
bromomethane;isoindole-1,3-dione
CID 158684384
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
[diacetyloxy-(2,6-dimethyl-4-phenylphenyl)plumbyl] acetate
CID 59450494

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one?
The IUPAC name of 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one (CID 142733310) is 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one.
What is the SMILES notation for 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one?
The canonical SMILES for 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one is CCOP1(=O)NC(=O)c2cc(-c3ccccc3)cc(C)c21.
What is the InChIKey of 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one?
The InChIKey is IETFQYSUMVSQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO3P/c1-3-20-21(19)15-11(2)9-13(10-14(15)16(18)17-21)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one?
1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one has a molecular weight of 301.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-7-methyl-1-oxo-5-phenyl-2H-2,1λ5-benzazaphosphol-3-one is sourced from PubChem (CID 142733310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).