1-(2-diphenylphosphorylethynyl)-4-methoxybenzene

C21H17O2P — CID 53356159

IUPAC1-(2-diphenylphosphorylethynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17O2P/c1-23-19-14-12-18(13-15-19)16-17-24(22,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,1H3
InChIKeyWDVHGOTVNFYBPR-UHFFFAOYSA-N
MW332.34 g/mol
LogP4.02
Rot. Bonds3

About 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene

1-(2-diphenylphosphorylethynyl)-4-methoxybenzene (PubChem CID 53356159) has the molecular formula C21H17O2P and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(2-diphenylphosphorylethynyl)-4-methoxybenzene
PubChem CID53356159
Molecular FormulaC21H17O2P
Molecular Weight332.34 g/mol
Exact Mass332.10
IUPAC Name1-(2-diphenylphosphorylethynyl)-4-methoxybenzene
SMILESCOc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17O2P/c1-23-19-14-12-18(13-15-19)16-17-24(22,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,1H3
InChIKeyWDVHGOTVNFYBPR-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 54.02
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)-4-methoxybenzene 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)-3-[2-(4-methoxyphenyl)ethynyl]benzene
CID 102124566
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
1-methoxy-4-(2-phenylethynoxy)benzene
CID 154395272
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
2-(4-methoxyphenyl)ethynyl-triphenylphosphanium
CID 23415442
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
N-(diphenylphosphorylmethyl)-1-(4-methoxyphenyl)methanamine
CID 10882664
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
(4-methoxyphenyl)-dioxido-oxo-λ5-phosphane
CID 7004098
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796

Frequently Asked Questions

What is the IUPAC name of 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene?
The IUPAC name of 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene (CID 53356159) is 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene.
What is the SMILES notation for 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene?
The canonical SMILES for 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene is COc1ccc(C#CP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene?
The InChIKey is WDVHGOTVNFYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17O2P/c1-23-19-14-12-18(13-15-19)16-17-24(22,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15H,1H3.
What are the key properties of 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene?
1-(2-diphenylphosphorylethynyl)-4-methoxybenzene has a molecular weight of 332.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diphenylphosphorylethynyl)-4-methoxybenzene is sourced from PubChem (CID 53356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).