[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium

C29H34FNO5P+ — CID 67714653

IUPAC[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
SMILESCCc1c(-c2ccccc2)nc(C(C)C)c(CCOC(=O)CC(O)C[P+](=O)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C29H34FNO5P/c1-5-24-27(20-11-13-22(30)14-12-20)25(15-16-36-26(33)17-23(32)18-37(34)35-4)28(19(2)3)31-29(24)21-9-7-6-8-10-21/h6-14,19,23,32H,5,15-18H2,1-4H3/q+1
InChIKeyFOVBJNWXHLUBPE-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.47
Rot. Bonds12

About [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium

[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium (PubChem CID 67714653) has the molecular formula C29H34FNO5P+ and a molecular weight of 526.57 g/mol. Its IUPAC name is [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
PubChem CID67714653
Molecular FormulaC29H34FNO5P+
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
SMILESCCc1c(-c2ccccc2)nc(C(C)C)c(CCOC(=O)CC(O)C[P+](=O)OC)c1-c1ccc(F)cc1
InChIInChI=1S/C29H34FNO5P/c1-5-24-27(20-11-13-22(30)14-12-20)25(15-16-36-26(33)17-23(32)18-37(34)35-4)28(19(2)3)31-29(24)21-9-7-6-8-10-21/h6-14,19,23,32H,5,15-18H2,1-4H3/q+1
InChIKeyFOVBJNWXHLUBPE-UHFFFAOYSA-N
XLogP6.47
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium?
The IUPAC name of [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium (CID 67714653) is [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium.
What is the SMILES notation for [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium?
The canonical SMILES for [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium is CCc1c(-c2ccccc2)nc(C(C)C)c(CCOC(=O)CC(O)C[P+](=O)OC)c1-c1ccc(F)cc1.
What is the InChIKey of [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium?
The InChIKey is FOVBJNWXHLUBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO5P/c1-5-24-27(20-11-13-22(30)14-12-20)25(15-16-36-26(33)17-23(32)18-37(34)35-4)28(19(2)3)31-29(24)21-9-7-6-8-10-21/h6-14,19,23,32H,5,15-18H2,1-4H3/q+1.
What are the key properties of [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium?
[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium has a molecular weight of 526.57 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium is sourced from PubChem (CID 67714653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).