(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate

C23H25NO4 — CID 46898014

IUPAC(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate
SMILESC=Cc1cccc2c1N(CCCC)Cc1cc(OC(C)=O)c(OC(C)=O)cc1-2
InChIInChI=1S/C23H25NO4/c1-5-7-11-24-14-18-12-21(27-15(3)25)22(28-16(4)26)13-20(18)19-10-8-9-17(6-2)23(19)24/h6,8-10,12-13H,2,5,7,11,14H2,1,3-4H3
InChIKeyLJZNKAKJVBEXHO-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.97
Rot. Bonds6

About (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate

(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate (PubChem CID 46898014) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate
PubChem CID46898014
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate
SMILESC=Cc1cccc2c1N(CCCC)Cc1cc(OC(C)=O)c(OC(C)=O)cc1-2
InChIInChI=1S/C23H25NO4/c1-5-7-11-24-14-18-12-21(27-15(3)25)22(28-16(4)26)13-20(18)19-10-8-9-17(6-2)23(19)24/h6,8-10,12-13H,2,5,7,11,14H2,1,3-4H3
InChIKeyLJZNKAKJVBEXHO-UHFFFAOYSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate?
The IUPAC name of (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate (CID 46898014) is (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate.
What is the SMILES notation for (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate?
The canonical SMILES for (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate is C=Cc1cccc2c1N(CCCC)Cc1cc(OC(C)=O)c(OC(C)=O)cc1-2.
What is the InChIKey of (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate?
The InChIKey is LJZNKAKJVBEXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-7-11-24-14-18-12-21(27-15(3)25)22(28-16(4)26)13-20(18)19-10-8-9-17(6-2)23(19)24/h6,8-10,12-13H,2,5,7,11,14H2,1,3-4H3.
What are the key properties of (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate?
(9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate has a molecular weight of 379.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-5-butyl-4-ethenyl-6H-phenanthridin-8-yl) acetate is sourced from PubChem (CID 46898014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).