7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene

C22H20O2 — CID 130411315

IUPAC7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene
SMILESC=C(C)COCOC1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C22H20O2/c1-15(2)13-23-14-24-22-19-10-4-3-9-17(19)18-11-5-7-16-8-6-12-20(22)21(16)18/h3-12,22H,1,13-14H2,2H3
InChIKeyQCNHXFADRFQRBH-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.48
Rot. Bonds5

About 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene

7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene (PubChem CID 130411315) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene.

Molecular Properties

Compound Name7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene
PubChem CID130411315
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene
SMILESC=C(C)COCOC1c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C22H20O2/c1-15(2)13-23-14-24-22-19-10-4-3-9-17(19)18-11-5-7-16-8-6-12-20(22)21(16)18/h3-12,22H,1,13-14H2,2H3
InChIKeyQCNHXFADRFQRBH-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene?
The IUPAC name of 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene (CID 130411315) is 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene.
What is the SMILES notation for 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene?
The canonical SMILES for 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene is C=C(C)COCOC1c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene?
The InChIKey is QCNHXFADRFQRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-15(2)13-23-14-24-22-19-10-4-3-9-17(19)18-11-5-7-16-8-6-12-20(22)21(16)18/h3-12,22H,1,13-14H2,2H3.
What are the key properties of 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene?
7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene has a molecular weight of 316.40 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylprop-2-enoxymethoxy)-7H-benzo[a]phenalene is sourced from PubChem (CID 130411315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).