4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one

C23H21F6NO6 — CID 54581200

IUPAC4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C23H21F6NO6/c1-4-5-8-30-16-14(12-7-6-11(33-2)9-13(12)20(30)31)17(34-3)15(18-19(16)36-10-35-18)21(32,22(24,25)26)23(27,28)29/h6-7,9,32H,4-5,8,10H2,1-3H3
InChIKeyWOFAKYZCGNOULJ-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.01
Rot. Bonds6

About 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one

4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one (PubChem CID 54581200) has the molecular formula C23H21F6NO6 and a molecular weight of 521.41 g/mol. Its IUPAC name is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[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)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
PubChem CID54581200
Molecular FormulaC23H21F6NO6
Molecular Weight521.41 g/mol
Exact Mass521.13
IUPAC Name4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one
SMILESCCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3
InChIInChI=1S/C23H21F6NO6/c1-4-5-8-30-16-14(12-7-6-11(33-2)9-13(12)20(30)31)17(34-3)15(18-19(16)36-10-35-18)21(32,22(24,25)26)23(27,28)29/h6-7,9,32H,4-5,8,10H2,1-3H3
InChIKeyWOFAKYZCGNOULJ-UHFFFAOYSA-N
XLogP5.01
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-7,10-dimethoxy-[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)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one (CID 54581200) is 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[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)-7,10-dimethoxy-[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)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one is CCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(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)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
The InChIKey is WOFAKYZCGNOULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO6/c1-4-5-8-30-16-14(12-7-6-11(33-2)9-13(12)20(30)31)17(34-3)15(18-19(16)36-10-35-18)21(32,22(24,25)26)23(27,28)29/h6-7,9,32H,4-5,8,10H2,1-3H3.
What are the key properties of 4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one?
4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one has a molecular weight of 521.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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)-7,10-dimethoxy-[1,3]dioxolo[4,5-c]phenanthridin-5-one is sourced from PubChem (CID 54581200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).