[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane

C27H21OP — CID 158970449

IUPAC[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
SMILESCOc1ccc(C#Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21OP/c1-28-24-20-17-22(18-21-24)16-19-23-10-8-9-15-27(23)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-15,17-18,20-21H,1H3
InChIKeyDBVOPCBBYFMZLB-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.85
Rot. Bonds4

About [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane

[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane (PubChem CID 158970449) has the molecular formula C27H21OP and a molecular weight of 392.44 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
PubChem CID158970449
Molecular FormulaC27H21OP
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Name[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
SMILESCOc1ccc(C#Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21OP/c1-28-24-20-17-22(18-21-24)16-19-23-10-8-9-15-27(23)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-15,17-18,20-21H,1H3
InChIKeyDBVOPCBBYFMZLB-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane (CID 158970449) is [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane is COc1ccc(C#Cc2ccccc2P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane?
The InChIKey is DBVOPCBBYFMZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21OP/c1-28-24-20-17-22(18-21-24)16-19-23-10-8-9-15-27(23)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-15,17-18,20-21H,1H3.
What are the key properties of [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane?
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane has a molecular weight of 392.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane is sourced from PubChem (CID 158970449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).