[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol

C29H34NO7P — CID 71235102

IUPAC[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol
SMILESCCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCOCCOCCOC)cc2)cc(CO)n1
InChIInChI=1S/C29H34NO7P/c1-3-37-38(32,28-7-5-4-6-8-28)29-22-25(21-26(23-31)30-29)10-9-24-11-13-27(14-12-24)36-20-19-35-18-17-34-16-15-33-2/h4-8,11-14,21-22,31H,3,15-20,23H2,1-2H3
InChIKeyWCXTWODWRYJBDA-UHFFFAOYSA-N
MW539.57 g/mol
LogP3.30
Rot. Bonds15

About [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol

[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol (PubChem CID 71235102) has the molecular formula C29H34NO7P and a molecular weight of 539.57 g/mol. Its IUPAC name is [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol
PubChem CID71235102
Molecular FormulaC29H34NO7P
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol
SMILESCCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCOCCOCCOC)cc2)cc(CO)n1
InChIInChI=1S/C29H34NO7P/c1-3-37-38(32,28-7-5-4-6-8-28)29-22-25(21-26(23-31)30-29)10-9-24-11-13-27(14-12-24)36-20-19-35-18-17-34-16-15-33-2/h4-8,11-14,21-22,31H,3,15-20,23H2,1-2H3
InChIKeyWCXTWODWRYJBDA-UHFFFAOYSA-N
XLogP3.30
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol?
The IUPAC name of [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol (CID 71235102) is [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol is CCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCOCCOCCOC)cc2)cc(CO)n1.
What is the InChIKey of [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol?
The InChIKey is WCXTWODWRYJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO7P/c1-3-37-38(32,28-7-5-4-6-8-28)29-22-25(21-26(23-31)30-29)10-9-24-11-13-27(14-12-24)36-20-19-35-18-17-34-16-15-33-2/h4-8,11-14,21-22,31H,3,15-20,23H2,1-2H3.
What are the key properties of [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol?
[6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol has a molecular weight of 539.57 g/mol, XLogP of 3.30, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[ethoxy(phenyl)phosphoryl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]-2-pyridinyl]methanol is sourced from PubChem (CID 71235102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).