3-prop-2-ynoxyphenalen-1-one

C16H10O2 — CID 142428114

IUPAC3-prop-2-ynoxyphenalen-1-one
SMILESC#CCOC1=CC(=O)c2cccc3cccc1c23
InChIInChI=1S/C16H10O2/c1-2-9-18-15-10-14(17)12-7-3-5-11-6-4-8-13(15)16(11)12/h1,3-8,10H,9H2
InChIKeyQFHHHNISVXRFAX-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.03
Rot. Bonds2

About 3-prop-2-ynoxyphenalen-1-one

3-prop-2-ynoxyphenalen-1-one (PubChem CID 142428114) has the molecular formula C16H10O2 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-prop-2-ynoxyphenalen-1-one.

Molecular Properties

Compound Name3-prop-2-ynoxyphenalen-1-one
PubChem CID142428114
Molecular FormulaC16H10O2
Molecular Weight234.25 g/mol
Exact Mass234.07
IUPAC Name3-prop-2-ynoxyphenalen-1-one
SMILESC#CCOC1=CC(=O)c2cccc3cccc1c23
InChIInChI=1S/C16H10O2/c1-2-9-18-15-10-14(17)12-7-3-5-11-6-4-8-13(15)16(11)12/h1,3-8,10H,9H2
InChIKeyQFHHHNISVXRFAX-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_ene_one_A(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-prop-2-ynoxyphenalen-1-one 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 3-prop-2-ynoxyphenalen-1-one?
The IUPAC name of 3-prop-2-ynoxyphenalen-1-one (CID 142428114) is 3-prop-2-ynoxyphenalen-1-one.
What is the SMILES notation for 3-prop-2-ynoxyphenalen-1-one?
The canonical SMILES for 3-prop-2-ynoxyphenalen-1-one is C#CCOC1=CC(=O)c2cccc3cccc1c23.
What is the InChIKey of 3-prop-2-ynoxyphenalen-1-one?
The InChIKey is QFHHHNISVXRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2/c1-2-9-18-15-10-14(17)12-7-3-5-11-6-4-8-13(15)16(11)12/h1,3-8,10H,9H2.
What are the key properties of 3-prop-2-ynoxyphenalen-1-one?
3-prop-2-ynoxyphenalen-1-one has a molecular weight of 234.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxyphenalen-1-one is sourced from PubChem (CID 142428114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).