[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane

C30H32F3N3O5S — CID 143048974

IUPAC[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane
SMILESCC.CC.COc1ccc(Cn2c(=O)c(-c3nc4ccccc4[nH]3)c(OS(=O)(=O)C(F)(F)F)c3cc(C)ccc32)cc1
InChIInChI=1S/C26H20F3N3O5S.2C2H6/c1-15-7-12-21-18(13-15)23(37-38(34,35)26(27,28)29)22(24-30-19-5-3-4-6-20(19)31-24)25(33)32(21)14-16-8-10-17(36-2)11-9-16;2*1-2/h3-13H,14H2,1-2H3,(H,30,31);2*1-2H3
InChIKeyNRDKJXZDZDPNJQ-UHFFFAOYSA-N
MW603.66 g/mol
LogP7.19
Rot. Bonds6

About [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane

[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane (PubChem CID 143048974) has the molecular formula C30H32F3N3O5S and a molecular weight of 603.66 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane
PubChem CID143048974
Molecular FormulaC30H32F3N3O5S
Molecular Weight603.66 g/mol
Exact Mass603.20
IUPAC Name[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane
SMILESCC.CC.COc1ccc(Cn2c(=O)c(-c3nc4ccccc4[nH]3)c(OS(=O)(=O)C(F)(F)F)c3cc(C)ccc32)cc1
InChIInChI=1S/C26H20F3N3O5S.2C2H6/c1-15-7-12-21-18(13-15)23(37-38(34,35)26(27,28)29)22(24-30-19-5-3-4-6-20(19)31-24)25(33)32(21)14-16-8-10-17(36-2)11-9-16;2*1-2/h3-13H,14H2,1-2H3,(H,30,31);2*1-2H3
InChIKeyNRDKJXZDZDPNJQ-UHFFFAOYSA-N
XLogP7.19
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane?
The IUPAC name of [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane (CID 143048974) is [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane is CC.CC.COc1ccc(Cn2c(=O)c(-c3nc4ccccc4[nH]3)c(OS(=O)(=O)C(F)(F)F)c3cc(C)ccc32)cc1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane?
The InChIKey is NRDKJXZDZDPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5S.2C2H6/c1-15-7-12-21-18(13-15)23(37-38(34,35)26(27,28)29)22(24-30-19-5-3-4-6-20(19)31-24)25(33)32(21)14-16-8-10-17(36-2)11-9-16;2*1-2/h3-13H,14H2,1-2H3,(H,30,31);2*1-2H3.
What are the key properties of [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane?
[3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane has a molecular weight of 603.66 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxoquinolin-4-yl] trifluoromethanesulfonate;ethane is sourced from PubChem (CID 143048974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).