6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine

C19H19NO3 — CID 139237683

IUPAC6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine
SMILESCC(C)CCOc1nc2ccccc2c2cc3c(cc12)OCO3
InChIInChI=1S/C19H19NO3/c1-12(2)7-8-21-19-15-10-18-17(22-11-23-18)9-14(15)13-5-3-4-6-16(13)20-19/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeySWPHBVOXPBQGSY-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.54
Rot. Bonds4

About 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine

6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine (PubChem CID 139237683) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine.

Molecular Properties

Compound Name6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine
PubChem CID139237683
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine
SMILESCC(C)CCOc1nc2ccccc2c2cc3c(cc12)OCO3
InChIInChI=1S/C19H19NO3/c1-12(2)7-8-21-19-15-10-18-17(22-11-23-18)9-14(15)13-5-3-4-6-16(13)20-19/h3-6,9-10,12H,7-8,11H2,1-2H3
InChIKeySWPHBVOXPBQGSY-UHFFFAOYSA-N
XLogP4.54
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(2-phenylethoxy)-[1,3]dioxolo[4,5-j]phenanthridine
CID 139237684
6-chloro-[1,3]dioxolo[4,5-j]phenanthridine
CID 11032549
2-(chloromethyl)-4-(3-methylbutoxy)quinoline
CID 55185069
5-[(4-methoxyphenyl)methyl]-6-(3-methylbutoxy)-1,3-benzodioxole
CID 13035011
2,3-dimethyl-1,4-bis(3-methylbutoxy)naphthalene
CID 153323329
N-[3-(3-methylbutoxy)quinoxalin-2-yl]benzenesulfonamide
CID 2303591
1-(4-methylpentoxy)isoquinoline-3-carboxylic acid
CID 43343320
[3-(3-methylbutoxy)quinoxalin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 141466056
[4-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-yloxy)quinolin-3-yl] methyl carbonate
CID 22445853
N-(1,3-benzodioxol-5-yl)-2-benzyl-N-methylquinazolin-4-amine
CID 69314015
N,N-bis(2-methylpropyl)benzo[f][1,3]benzodioxole-5-carboxamide
CID 90681775
6-propan-2-yloxyphenanthridine
CID 71037197

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine?
The IUPAC name of 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine (CID 139237683) is 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine.
What is the SMILES notation for 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine?
The canonical SMILES for 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine is CC(C)CCOc1nc2ccccc2c2cc3c(cc12)OCO3.
What is the InChIKey of 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine?
The InChIKey is SWPHBVOXPBQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12(2)7-8-21-19-15-10-18-17(22-11-23-18)9-14(15)13-5-3-4-6-16(13)20-19/h3-6,9-10,12H,7-8,11H2,1-2H3.
What are the key properties of 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine?
6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine has a molecular weight of 309.37 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutoxy)-[1,3]dioxolo[4,5-j]phenanthridine is sourced from PubChem (CID 139237683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).