12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one

C22H17F6NO6 — CID 54583198

IUPAC12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one
SMILESCCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c4c(c21)OCO4)OCO3
InChIInChI=1S/C22H17F6NO6/c1-2-3-4-29-16-11(10-6-14-15(33-8-32-14)7-12(10)19(29)30)5-13(17-18(16)35-9-34-17)20(31,21(23,24)25)22(26,27)28/h5-7,31H,2-4,8-9H2,1H3
InChIKeySMMMUHJDSPJDNR-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.72
Rot. Bonds4

About 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one

12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one (PubChem CID 54583198) has the molecular formula C22H17F6NO6 and a molecular weight of 505.37 g/mol. Its IUPAC name is 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one.

Molecular Properties

Compound Name12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one
PubChem CID54583198
Molecular FormulaC22H17F6NO6
Molecular Weight505.37 g/mol
Exact Mass505.10
IUPAC Name12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one
SMILESCCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c4c(c21)OCO4)OCO3
InChIInChI=1S/C22H17F6NO6/c1-2-3-4-29-16-11(10-6-14-15(33-8-32-14)7-12(10)19(29)30)5-13(17-18(16)35-9-34-17)20(31,21(23,24)25)22(26,27)28/h5-7,31H,2-4,8-9H2,1H3
InChIKeySMMMUHJDSPJDNR-UHFFFAOYSA-N
XLogP4.72
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one with MolForge

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Related Compounds

4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-methoxy-(1,3)dioxolo(4,5-c)phenanthridin-5(4H)-one
CID 52920923
4-butyl-11-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-(1,3)dioxolo(4,5-c)phenanthridin-5(4H)-one
CID 52920924
5-butyl-2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,8-dimethoxyphenanthridin-6(5H)-one
CID 52920925
5-Butyl-4,8-dimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 52920926
5-Butyl-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 54582229
5-Butyl-3,4-dimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54584173
5-Butyl-3,4,8-trimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54584174
17-Hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
CID 15726642
4-Butyl-10-methoxy-11-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-[1,3]dioxolo[4,5-c]phenanthridin-5-one
CID 54580199
5-Butyl-1,4,8-trimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54585115
5-Butyl-1,4-dimethoxy-2-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenanthridin-6-one
CID 54586083
4-Butyl-7,10-dimethoxy-11-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-[1,3]dioxolo[4,5-c]phenanthridin-5-one
CID 54581200

Frequently Asked Questions

What is the IUPAC name of 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one?
The IUPAC name of 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one (CID 54583198) is 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one.
What is the SMILES notation for 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one?
The canonical SMILES for 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one is CCCCn1c(=O)c2cc3c(cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c4c(c21)OCO4)OCO3.
What is the InChIKey of 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one?
The InChIKey is SMMMUHJDSPJDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO6/c1-2-3-4-29-16-11(10-6-14-15(33-8-32-14)7-12(10)19(29)30)5-13(17-18(16)35-9-34-17)20(31,21(23,24)25)22(26,27)28/h5-7,31H,2-4,8-9H2,1H3.
What are the key properties of 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one?
12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one has a molecular weight of 505.37 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-19-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9,13,18-hexaen-11-one is sourced from PubChem (CID 54583198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).