4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine

C22H23NO2 — CID 118954401

IUPAC4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine
SMILESC=CCOc1cc2c(cc1OCC=C)=C1CC=CC(C=C)=C1N(C)C=2
InChIInChI=1S/C22H23NO2/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/h5-9,13-15H,1-3,10-12H2,4H3
InChIKeyPIVBZQPOVSLGSQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.05
Rot. Bonds7

About 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine

4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine (PubChem CID 118954401) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine.

Molecular Properties

Compound Name4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine
PubChem CID118954401
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine
SMILESC=CCOc1cc2c(cc1OCC=C)=C1CC=CC(C=C)=C1N(C)C=2
InChIInChI=1S/C22H23NO2/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/h5-9,13-15H,1-3,10-12H2,4H3
InChIKeyPIVBZQPOVSLGSQ-UHFFFAOYSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine?
The IUPAC name of 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine (CID 118954401) is 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine.
What is the SMILES notation for 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine?
The canonical SMILES for 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine is C=CCOc1cc2c(cc1OCC=C)=C1CC=CC(C=C)=C1N(C)C=2.
What is the InChIKey of 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine?
The InChIKey is PIVBZQPOVSLGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/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/h5-9,13-15H,1-3,10-12H2,4H3.
What are the key properties of 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine?
4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine has a molecular weight of 333.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-methyl-8,9-bis(prop-2-enoxy)-1H-phenanthridine is sourced from PubChem (CID 118954401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).