1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene

C29H21O2P — CID 102124566

IUPAC1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cccc(C#CP(=O)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H21O2P/c1-31-27-19-17-24(18-20-27)15-16-25-9-8-10-26(23-25)21-22-32(30,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-14,17-20,23H,1H3
InChIKeyJDLXHLDVMUOQLQ-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.42
Rot. Bonds3

About 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene

1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene (PubChem CID 102124566) has the molecular formula C29H21O2P and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene
PubChem CID102124566
Molecular FormulaC29H21O2P
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC Name1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene
SMILESCOc1ccc(C#Cc2cccc(C#CP(=O)(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H21O2P/c1-31-27-19-17-24(18-20-27)15-16-25-9-8-10-26(23-25)21-22-32(30,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-14,17-20,23H,1H3
InChIKeyJDLXHLDVMUOQLQ-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-diphenylphosphorylethynyl)-4-methoxybenzene
CID 53356159
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 170459634
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-methoxy-4-(2-phenylethynoxy)benzene
CID 154395272
1-(2-phenylethynyl)-3-[4-(2-phenylethynyl)phenoxy]benzene
CID 139902783

Frequently Asked Questions

What is the IUPAC name of 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene (CID 102124566) is 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene is COc1ccc(C#Cc2cccc(C#CP(=O)(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene?
The InChIKey is JDLXHLDVMUOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21O2P/c1-31-27-19-17-24(18-20-27)15-16-25-9-8-10-26(23-25)21-22-32(30,28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-14,17-20,23H,1H3.
What are the key properties of 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene?
1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene has a molecular weight of 432.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diphenylphosphorylethynyl)-3-[2-(4-methoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 102124566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).