3-[anilino(phenyl)phosphoryl]propyl acetate

C17H20NO3P — CID 101007691

IUPAC3-[anilino(phenyl)phosphoryl]propyl acetate
SMILESCC(=O)OCCCP(=O)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO3P/c1-15(19)21-13-8-14-22(20,17-11-6-3-7-12-17)18-16-9-4-2-5-10-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,20)
InChIKeyZQKWSGNSXDJWGT-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.66
Rot. Bonds7

About 3-[anilino(phenyl)phosphoryl]propyl acetate

3-[anilino(phenyl)phosphoryl]propyl acetate (PubChem CID 101007691) has the molecular formula C17H20NO3P and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-[anilino(phenyl)phosphoryl]propyl acetate.

Molecular Properties

Compound Name3-[anilino(phenyl)phosphoryl]propyl acetate
PubChem CID101007691
Molecular FormulaC17H20NO3P
Molecular Weight317.33 g/mol
Exact Mass317.12
IUPAC Name3-[anilino(phenyl)phosphoryl]propyl acetate
SMILESCC(=O)OCCCP(=O)(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20NO3P/c1-15(19)21-13-8-14-22(20,17-11-6-3-7-12-17)18-16-9-4-2-5-10-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,20)
InChIKeyZQKWSGNSXDJWGT-UHFFFAOYSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[anilino(phenyl)phosphoryl]propyl acetate?
The IUPAC name of 3-[anilino(phenyl)phosphoryl]propyl acetate (CID 101007691) is 3-[anilino(phenyl)phosphoryl]propyl acetate.
What is the SMILES notation for 3-[anilino(phenyl)phosphoryl]propyl acetate?
The canonical SMILES for 3-[anilino(phenyl)phosphoryl]propyl acetate is CC(=O)OCCCP(=O)(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[anilino(phenyl)phosphoryl]propyl acetate?
The InChIKey is ZQKWSGNSXDJWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO3P/c1-15(19)21-13-8-14-22(20,17-11-6-3-7-12-17)18-16-9-4-2-5-10-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,20).
What are the key properties of 3-[anilino(phenyl)phosphoryl]propyl acetate?
3-[anilino(phenyl)phosphoryl]propyl acetate has a molecular weight of 317.33 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(phenyl)phosphoryl]propyl acetate is sourced from PubChem (CID 101007691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).