4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine

C22H21NO2 — CID 71598563

IUPAC4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine
SMILESC#CCOc1cc2c(cc1OCC#C)-c1cccc(CC)c1N(C)C2
InChIInChI=1S/C22H21NO2/c1-5-11-24-20-13-17-15-23(4)22-16(7-3)9-8-10-18(22)19(17)14-21(20)25-12-6-2/h1-2,8-10,13-14H,7,11-12,15H2,3-4H3
InChIKeySKIYKIONDKCGQI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds5

About 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine

4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine (PubChem CID 71598563) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine.

Molecular Properties

Compound Name4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine
PubChem CID71598563
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine
SMILESC#CCOc1cc2c(cc1OCC#C)-c1cccc(CC)c1N(C)C2
InChIInChI=1S/C22H21NO2/c1-5-11-24-20-13-17-15-23(4)22-16(7-3)9-8-10-18(22)19(17)14-21(20)25-12-6-2/h1-2,8-10,13-14H,7,11-12,15H2,3-4H3
InChIKeySKIYKIONDKCGQI-UHFFFAOYSA-N
XLogP3.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine?
The IUPAC name of 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine (CID 71598563) is 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine.
What is the SMILES notation for 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine?
The canonical SMILES for 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine is C#CCOc1cc2c(cc1OCC#C)-c1cccc(CC)c1N(C)C2.
What is the InChIKey of 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine?
The InChIKey is SKIYKIONDKCGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-5-11-24-20-13-17-15-23(4)22-16(7-3)9-8-10-18(22)19(17)14-21(20)25-12-6-2/h1-2,8-10,13-14H,7,11-12,15H2,3-4H3.
What are the key properties of 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine?
4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine has a molecular weight of 331.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-8,9-bis(prop-2-ynoxy)-6H-phenanthridine is sourced from PubChem (CID 71598563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).