(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C39H36F6O7S — CID 159369987

IUPAC(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1.CCCC1CCc2c(c(=O)oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)C1
InChIInChI=1S/C22H19F3O2.C17H17F3O5S/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14;1-2-3-10-4-6-12-13-7-5-11(25-26(22,23)17(18,19)20)9-15(13)24-16(21)14(12)8-10/h5,7,9-12H,2-4,6,8H2,1H3;5,7,9-10H,2-4,6,8H2,1H3
InChIKeyLJPQDSPKTCYUJE-UHFFFAOYSA-N
MW762.77 g/mol
LogP9.71
Rot. Bonds7

About (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 159369987) has the molecular formula C39H36F6O7S and a molecular weight of 762.77 g/mol. Its IUPAC name is (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID159369987
Molecular FormulaC39H36F6O7S
Molecular Weight762.77 g/mol
Exact Mass762.21
IUPAC Name(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1.CCCC1CCc2c(c(=O)oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)C1
InChIInChI=1S/C22H19F3O2.C17H17F3O5S/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14;1-2-3-10-4-6-12-13-7-5-11(25-26(22,23)17(18,19)20)9-15(13)24-16(21)14(12)8-10/h5,7,9-12H,2-4,6,8H2,1H3;5,7,9-10H,2-4,6,8H2,1H3
InChIKeyLJPQDSPKTCYUJE-UHFFFAOYSA-N
XLogP9.71
TPSA103.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.77
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 159369987) is (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CCCC1CCc2c(c(=O)oc3cc(-c4cc(F)c(F)c(F)c4)ccc23)C1.CCCC1CCc2c(c(=O)oc3cc(OS(=O)(=O)C(F)(F)F)ccc23)C1.
What is the InChIKey of (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is LJPQDSPKTCYUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2.C17H17F3O5S/c1-2-3-12-4-6-15-16-7-5-13(11-20(16)27-22(26)17(15)8-12)14-9-18(23)21(25)19(24)10-14;1-2-3-10-4-6-12-13-7-5-11(25-26(22,23)17(18,19)20)9-15(13)24-16(21)14(12)8-10/h5,7,9-12H,2-4,6,8H2,1H3;5,7,9-10H,2-4,6,8H2,1H3.
What are the key properties of (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
(6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 762.77 g/mol, XLogP of 9.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-8-propyl-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) trifluoromethanesulfonate;8-propyl-3-(3,4,5-trifluorophenyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 159369987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).