[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

C27H30FNO5P+ — CID 67714924

IUPAC[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
SMILESCCC(C(=O)O)([P+](=O)OC)C(C)(O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C27H29FNO5P/c1-6-27(25(30)31,35(33)34-5)26(4,32)23-21(18-12-14-20(28)15-13-18)16-22(29-24(23)17(2)3)19-10-8-7-9-11-19/h7-17,32H,6H2,1-5H3/p+1
InChIKeyOGFDCHKNRBRSON-UHFFFAOYSA-O
MW498.51 g/mol
LogP6.51
Rot. Bonds9

About [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium

[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (PubChem CID 67714924) has the molecular formula C27H30FNO5P+ and a molecular weight of 498.51 g/mol. Its IUPAC name is [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.

Molecular Properties

Compound Name[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
PubChem CID67714924
Molecular FormulaC27H30FNO5P+
Molecular Weight498.51 g/mol
Exact Mass498.18
IUPAC Name[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium
SMILESCCC(C(=O)O)([P+](=O)OC)C(C)(O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C(C)C
InChIInChI=1S/C27H29FNO5P/c1-6-27(25(30)31,35(33)34-5)26(4,32)23-21(18-12-14-20(28)15-13-18)16-22(29-24(23)17(2)3)19-10-8-7-9-11-19/h7-17,32H,6H2,1-5H3/p+1
InChIKeyOGFDCHKNRBRSON-UHFFFAOYSA-O
XLogP6.51
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The IUPAC name of [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium (CID 67714924) is [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium.
What is the SMILES notation for [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The canonical SMILES for [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is CCC(C(=O)O)([P+](=O)OC)C(C)(O)c1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1C(C)C.
What is the InChIKey of [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
The InChIKey is OGFDCHKNRBRSON-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29FNO5P/c1-6-27(25(30)31,35(33)34-5)26(4,32)23-21(18-12-14-20(28)15-13-18)16-22(29-24(23)17(2)3)19-10-8-7-9-11-19/h7-17,32H,6H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium?
[3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium has a molecular weight of 498.51 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-2-hydroxypentan-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67714924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).