4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one

C22H19F6NO5 — CID 52920923

IUPAC4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C22H19F6NO5/c1-3-4-7-29-16-13(12-6-5-11(32-2)8-14(12)19(29)30)9-15(17-18(16)34-10-33-17)20(31,21(23,24)25)22(26,27)28/h5-6,8-9,31H,3-4,7,10H2,1-2H3
InChIKeyASGVPLYYNNLNHE-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.00
Rot. Bonds5

About 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one

4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one (PubChem CID 52920923) has the molecular formula C22H19F6NO5 and a molecular weight of 491.38 g/mol. Its IUPAC name is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one.

Molecular Properties

Compound Name4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
PubChem CID52920923
Molecular FormulaC22H19F6NO5
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C22H19F6NO5/c1-3-4-7-29-16-13(12-6-5-11(32-2)8-14(12)19(29)30)9-15(17-18(16)34-10-33-17)20(31,21(23,24)25)22(26,27)28/h5-6,8-9,31H,3-4,7,10H2,1-2H3
InChIKeyASGVPLYYNNLNHE-UHFFFAOYSA-N
XLogP5.00
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The IUPAC name of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one (CID 52920923) is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one.
What is the SMILES notation for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The canonical SMILES for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one is CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3.
What is the InChIKey of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The InChIKey is ASGVPLYYNNLNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO5/c1-3-4-7-29-16-13(12-6-5-11(32-2)8-14(12)19(29)30)9-15(17-18(16)34-10-33-17)20(31,21(23,24)25)22(26,27)28/h5-6,8-9,31H,3-4,7,10H2,1-2H3.
What are the key properties of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one has a molecular weight of 491.38 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one is sourced from PubChem (CID 52920923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).