[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate

C27H24F3NO5S — CID 22314923

IUPAC[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cccc2c1-c1ccc3c(c1C(c1cccc(OS(=O)(=O)C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H24F3NO5S/c1-15-14-26(2,3)31-19-12-11-18-23-20(34-4)9-6-10-21(23)35-25(24(18)22(15)19)16-7-5-8-17(13-16)36-37(32,33)27(28,29)30/h5-14,25,31H,1-4H3
InChIKeyKXQGQGARGXLWNA-UHFFFAOYSA-N
MW531.55 g/mol
LogP6.68
Rot. Bonds4

About [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate

[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate (PubChem CID 22314923) has the molecular formula C27H24F3NO5S and a molecular weight of 531.55 g/mol. Its IUPAC name is [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate
PubChem CID22314923
Molecular FormulaC27H24F3NO5S
Molecular Weight531.55 g/mol
Exact Mass531.13
IUPAC Name[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate
SMILESCOc1cccc2c1-c1ccc3c(c1C(c1cccc(OS(=O)(=O)C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIInChI=1S/C27H24F3NO5S/c1-15-14-26(2,3)31-19-12-11-18-23-20(34-4)9-6-10-21(23)35-25(24(18)22(15)19)16-7-5-8-17(13-16)36-37(32,33)27(28,29)30/h5-14,25,31H,1-4H3
InChIKeyKXQGQGARGXLWNA-UHFFFAOYSA-N
XLogP6.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-methoxy-2,2,4-trimethyl-5-[3-(methylsulfonylmethoxy)phenyl]-1,5-dihydrochromeno[3,4-f]quinoline
CID 22926346
5-[3-(cyclopropylmethoxy)phenyl]-10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 10275917
10-methoxy-5-(4-methoxyphenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 10295228
2-[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl]-N,N-dimethylethanamine
CID 22314972
8-fluoro-10-methoxy-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 22314985
acetic acid;2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinolin-10-ol
CID 22315014
5-(cyclohexen-1-yl)-10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 22315040
10-methoxy-2,2,4-trimethyl-5-phenyl-1,5-dihydrochromeno[3,4-f]quinolin-9-ol
CID 22314901
5-[3,5-bis(trifluoromethyl)phenyl]-10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-9-ol
CID 10239588
5-buta-1,3-dien-2-yl-10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
CID 22314911
10-methoxy-2,2,4-trimethyl-5-(3-methylbut-3-enyl)-1,5-dihydrochromeno[3,4-f]quinoline
CID 10193923
N-methoxy-2-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)-N-methylacetamide
CID 23552307

Frequently Asked Questions

What is the IUPAC name of [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate (CID 22314923) is [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate is COc1cccc2c1-c1ccc3c(c1C(c1cccc(OS(=O)(=O)C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3.
What is the InChIKey of [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is KXQGQGARGXLWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO5S/c1-15-14-26(2,3)31-19-12-11-18-23-20(34-4)9-6-10-21(23)35-25(24(18)22(15)19)16-7-5-8-17(13-16)36-37(32,33)27(28,29)30/h5-14,25,31H,1-4H3.
What are the key properties of [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate?
[3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 531.55 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22314923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).