3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

C29H26BrFNOP — CID 140976504

IUPAC3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C29H26BrFNOP/c30-34(25-13-4-1-5-14-25,26-15-6-2-7-16-26,27-17-8-3-9-18-27)28-19-20-32(29(28)33)22-23-11-10-12-24(31)21-23/h1-18,21,28H,19-20,22H2
InChIKeyYVNFQLXLGMHSTH-UHFFFAOYSA-N
MW534.41 g/mol
LogP5.77
Rot. Bonds6

About 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 140976504) has the molecular formula C29H26BrFNOP and a molecular weight of 534.41 g/mol. Its IUPAC name is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID140976504
Molecular FormulaC29H26BrFNOP
Molecular Weight534.41 g/mol
Exact Mass533.09
IUPAC Name3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C29H26BrFNOP/c30-34(25-13-4-1-5-14-25,26-15-6-2-7-16-26,27-17-8-3-9-18-27)28-19-20-32(29(28)33)22-23-11-10-12-24(31)21-23/h1-18,21,28H,19-20,22H2
InChIKeyYVNFQLXLGMHSTH-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one (CID 140976504) is 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one is O=C1C(P(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is YVNFQLXLGMHSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFNOP/c30-34(25-13-4-1-5-14-25,26-15-6-2-7-16-26,27-17-8-3-9-18-27)28-19-20-32(29(28)33)22-23-11-10-12-24(31)21-23/h1-18,21,28H,19-20,22H2.
What are the key properties of 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one?
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 534.41 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(triphenyl)-λ5-phosphanyl]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 140976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).