2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate

C21H20O2 — CID 177106309

IUPAC2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C21H20O2/c1-14(2)20(22)23-21(3,4)19-11-7-10-17-16-9-6-5-8-15(16)12-13-18(17)19/h5-13H,1H2,2-4H3
InChIKeyJEZGGLIQIUBAMA-UHFFFAOYSA-N
MW304.39 g/mol
LogP5.35
Rot. Bonds3

About 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate

2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate (PubChem CID 177106309) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
PubChem CID177106309
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C21H20O2/c1-14(2)20(22)23-21(3,4)19-11-7-10-17-16-9-6-5-8-15(16)12-13-18(17)19/h5-13H,1H2,2-4H3
InChIKeyJEZGGLIQIUBAMA-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate 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-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate (CID 177106309) is 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate?
The InChIKey is JEZGGLIQIUBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2/c1-14(2)20(22)23-21(3,4)19-11-7-10-17-16-9-6-5-8-15(16)12-13-18(17)19/h5-13H,1H2,2-4H3.
What are the key properties of 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate?
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate has a molecular weight of 304.39 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 177106309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).