[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate

C31H23F2O2P — CID 175500361

IUPAC[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1-c1ccccc1P(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H23F2O2P/c1-2-30(34)35-28-20-11-21-7-3-4-8-26(21)31(28)27-9-5-6-10-29(27)36(24-16-12-22(32)13-17-24)25-18-14-23(33)15-19-25/h3-20H,2H2,1H3
InChIKeyHDQBWKHIQZZHCA-UHFFFAOYSA-N
MW496.49 g/mol
LogP6.86
Rot. Bonds6

About [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate

[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate (PubChem CID 175500361) has the molecular formula C31H23F2O2P and a molecular weight of 496.49 g/mol. Its IUPAC name is [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate.

Molecular Properties

Compound Name[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate
PubChem CID175500361
Molecular FormulaC31H23F2O2P
Molecular Weight496.49 g/mol
Exact Mass496.14
IUPAC Name[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate
SMILESCCC(=O)Oc1ccc2ccccc2c1-c1ccccc1P(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C31H23F2O2P/c1-2-30(34)35-28-20-11-21-7-3-4-8-26(21)31(28)27-9-5-6-10-29(27)36(24-16-12-22(32)13-17-24)25-18-14-23(33)15-19-25/h3-20H,2H2,1H3
InChIKeyHDQBWKHIQZZHCA-UHFFFAOYSA-N
XLogP6.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate?
The IUPAC name of [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate (CID 175500361) is [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate.
What is the SMILES notation for [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate?
The canonical SMILES for [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate is CCC(=O)Oc1ccc2ccccc2c1-c1ccccc1P(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate?
The InChIKey is HDQBWKHIQZZHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2O2P/c1-2-30(34)35-28-20-11-21-7-3-4-8-26(21)31(28)27-9-5-6-10-29(27)36(24-16-12-22(32)13-17-24)25-18-14-23(33)15-19-25/h3-20H,2H2,1H3.
What are the key properties of [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate?
[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate has a molecular weight of 496.49 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate is sourced from PubChem (CID 175500361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).