[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene

C19H21O3P — CID 54271236

IUPAC[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
SMILESC#CCOP(=O)(OC(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C19H21O3P/c1-4-15-21-23(20,18-13-9-6-10-14-18)22-19(16(2)3)17-11-7-5-8-12-17/h1,5-14,16,19H,15H2,2-3H3
InChIKeyRKGUNSJEEAFWIH-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.57
Rot. Bonds7

About [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene

[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene (PubChem CID 54271236) has the molecular formula C19H21O3P and a molecular weight of 328.35 g/mol. Its IUPAC name is [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene.

Molecular Properties

Compound Name[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
PubChem CID54271236
Molecular FormulaC19H21O3P
Molecular Weight328.35 g/mol
Exact Mass328.12
IUPAC Name[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene
SMILESC#CCOP(=O)(OC(c1ccccc1)C(C)C)c1ccccc1
InChIInChI=1S/C19H21O3P/c1-4-15-21-23(20,18-13-9-6-10-14-18)22-19(16(2)3)17-11-7-5-8-12-17/h1,5-14,16,19H,15H2,2-3H3
InChIKeyRKGUNSJEEAFWIH-UHFFFAOYSA-N
XLogP4.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene?
The IUPAC name of [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene (CID 54271236) is [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene.
What is the SMILES notation for [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene?
The canonical SMILES for [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene is C#CCOP(=O)(OC(c1ccccc1)C(C)C)c1ccccc1.
What is the InChIKey of [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene?
The InChIKey is RKGUNSJEEAFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O3P/c1-4-15-21-23(20,18-13-9-6-10-14-18)22-19(16(2)3)17-11-7-5-8-12-17/h1,5-14,16,19H,15H2,2-3H3.
What are the key properties of [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene?
[2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene has a molecular weight of 328.35 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[phenyl(prop-2-ynoxy)phosphoryl]oxypropyl]benzene is sourced from PubChem (CID 54271236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).