7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one

C23H23N2O2Se+ — CID 140785647

IUPAC7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3[se]c4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C23H23N2O2Se/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeyCYWHYJLBUBMTEC-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.84
Rot. Bonds5

About 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one

7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one (PubChem CID 140785647) has the molecular formula C23H23N2O2Se+ and a molecular weight of 438.41 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
PubChem CID140785647
Molecular FormulaC23H23N2O2Se+
Molecular Weight438.41 g/mol
Exact Mass439.09
IUPAC Name7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(/C=C/c3[se]c4ccccc4[n+]3C)c(=O)oc2c1
InChIInChI=1S/C23H23N2O2Se/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeyCYWHYJLBUBMTEC-UHFFFAOYSA-N
XLogP3.84
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
CID 25128002
3-[(E)-2-[3-(2-aminoethyl)-1,3-benzoxazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426800
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
3-[2-[3-(2-aminoethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123607433
3-[(E)-2-[3-(4-bromobutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 118426803
3-[2-[3-(3-bromobutan-2-yl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-7-(diethylamino)chromen-2-one
CID 123465645
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]chromen-2-one
CID 177401762

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one (CID 140785647) is 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one is CCN(CC)c1ccc2cc(/C=C/c3[se]c4ccccc4[n+]3C)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one?
The InChIKey is CYWHYJLBUBMTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2O2Se/c1-4-25(5-2)18-12-10-16-14-17(23(26)27-20(16)15-18)11-13-22-24(3)19-8-6-7-9-21(19)28-22/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one?
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one has a molecular weight of 438.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one is sourced from PubChem (CID 140785647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).