butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate

C25H26NO3P — CID 118202170

IUPACbutyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2P(=O)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H26NO3P/c1-2-3-18-29-25(27)19-23-22-16-10-11-17-24(22)30(28,21-14-8-5-9-15-21)26(23)20-12-6-4-7-13-20/h4-17,23H,2-3,18-19H2,1H3
InChIKeyIHGWYWUTLJOLTK-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.21
Rot. Bonds7

About butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate

butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate (PubChem CID 118202170) has the molecular formula C25H26NO3P and a molecular weight of 419.46 g/mol. Its IUPAC name is butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate
PubChem CID118202170
Molecular FormulaC25H26NO3P
Molecular Weight419.46 g/mol
Exact Mass419.17
IUPAC Namebutyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate
SMILESCCCCOC(=O)CC1c2ccccc2P(=O)(c2ccccc2)N1c1ccccc1
InChIInChI=1S/C25H26NO3P/c1-2-3-18-29-25(27)19-23-22-16-10-11-17-24(22)30(28,21-14-8-5-9-15-21)26(23)20-12-6-4-7-13-20/h4-17,23H,2-3,18-19H2,1H3
InChIKeyIHGWYWUTLJOLTK-UHFFFAOYSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate?
The IUPAC name of butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate (CID 118202170) is butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate.
What is the SMILES notation for butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate?
The canonical SMILES for butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate is CCCCOC(=O)CC1c2ccccc2P(=O)(c2ccccc2)N1c1ccccc1.
What is the InChIKey of butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate?
The InChIKey is IHGWYWUTLJOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26NO3P/c1-2-3-18-29-25(27)19-23-22-16-10-11-17-24(22)30(28,21-14-8-5-9-15-21)26(23)20-12-6-4-7-13-20/h4-17,23H,2-3,18-19H2,1H3.
What are the key properties of butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate?
butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate has a molecular weight of 419.46 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-oxo-1,2-diphenyl-3H-2,1λ5-benzazaphosphol-3-yl)acetate is sourced from PubChem (CID 118202170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).