ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate

C22H24NO4P — CID 142664694

IUPACethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate
SMILESCCOC(=O)C1CCC2C=CCP(=O)(c3ccc(Oc4ccccc4)cc3)N21
InChIInChI=1S/C22H24NO4P/c1-2-26-22(24)21-15-10-17-7-6-16-28(25,23(17)21)20-13-11-19(12-14-20)27-18-8-4-3-5-9-18/h3-9,11-14,17,21H,2,10,15-16H2,1H3
InChIKeyGOVFEFDKAVYIQV-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.35
Rot. Bonds5

About ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate

ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate (PubChem CID 142664694) has the molecular formula C22H24NO4P and a molecular weight of 397.41 g/mol. Its IUPAC name is ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate.

Molecular Properties

Compound Nameethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate
PubChem CID142664694
Molecular FormulaC22H24NO4P
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Nameethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate
SMILESCCOC(=O)C1CCC2C=CCP(=O)(c3ccc(Oc4ccccc4)cc3)N21
InChIInChI=1S/C22H24NO4P/c1-2-26-22(24)21-15-10-17-7-6-16-28(25,23(17)21)20-13-11-19(12-14-20)27-18-8-4-3-5-9-18/h3-9,11-14,17,21H,2,10,15-16H2,1H3
InChIKeyGOVFEFDKAVYIQV-UHFFFAOYSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 108504159
ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
CID 58039221
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
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ethyl 2-[(1R,2S)-1-oxo-1-phenyl-2,5-dihydro-1λ5-phosphol-2-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate?
The IUPAC name of ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate (CID 142664694) is ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate.
What is the SMILES notation for ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate?
The canonical SMILES for ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate is CCOC(=O)C1CCC2C=CCP(=O)(c3ccc(Oc4ccccc4)cc3)N21.
What is the InChIKey of ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate?
The InChIKey is GOVFEFDKAVYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO4P/c1-2-26-22(24)21-15-10-17-7-6-16-28(25,23(17)21)20-13-11-19(12-14-20)27-18-8-4-3-5-9-18/h3-9,11-14,17,21H,2,10,15-16H2,1H3.
What are the key properties of ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate?
ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate is sourced from PubChem (CID 142664694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).