2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane

C29H28NO2P — CID 10766107

IUPAC2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane
SMILESCCOc1ccc2cccc(C3=N[C@@H](CCP(c4ccccc4)c4ccccc4)CO3)c2c1
InChIInChI=1S/C29H28NO2P/c1-2-31-24-17-16-22-10-9-15-27(28(22)20-24)29-30-23(21-32-29)18-19-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,20,23H,2,18-19,21H2,1H3/t23-/m0/s1
InChIKeyOEMVVHDOPUCYFR-QHCPKHFHSA-N
MW453.52 g/mol
LogP5.91
Rot. Bonds8

About 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane

2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane (PubChem CID 10766107) has the molecular formula C29H28NO2P and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane.

Molecular Properties

Compound Name2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane
PubChem CID10766107
Molecular FormulaC29H28NO2P
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Name2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane
SMILESCCOc1ccc2cccc(C3=N[C@@H](CCP(c4ccccc4)c4ccccc4)CO3)c2c1
InChIInChI=1S/C29H28NO2P/c1-2-31-24-17-16-22-10-9-15-27(28(22)20-24)29-30-23(21-32-29)18-19-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,20,23H,2,18-19,21H2,1H3/t23-/m0/s1
InChIKeyOEMVVHDOPUCYFR-QHCPKHFHSA-N
XLogP5.91
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane?
The IUPAC name of 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane (CID 10766107) is 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane.
What is the SMILES notation for 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane?
The canonical SMILES for 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane is CCOc1ccc2cccc(C3=N[C@@H](CCP(c4ccccc4)c4ccccc4)CO3)c2c1.
What is the InChIKey of 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane?
The InChIKey is OEMVVHDOPUCYFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28NO2P/c1-2-31-24-17-16-22-10-9-15-27(28(22)20-24)29-30-23(21-32-29)18-19-33(25-11-5-3-6-12-25)26-13-7-4-8-14-26/h3-17,20,23H,2,18-19,21H2,1H3/t23-/m0/s1.
What are the key properties of 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane?
2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane has a molecular weight of 453.52 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-(7-ethoxynaphthalen-1-yl)-4,5-dihydro-1,3-oxazol-4-yl]ethyl-diphenylphosphane is sourced from PubChem (CID 10766107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).