2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate

C30H22N2O4 — CID 25234338

IUPAC2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate
SMILESO=C([O-])C[n+]1ccc(/C=C/c2cc3ccc(N(c4ccccc4)c4ccccc4)cc3oc2=O)cc1
InChIInChI=1S/C30H22N2O4/c33-29(34)21-31-17-15-22(16-18-31)11-12-24-19-23-13-14-27(20-28(23)36-30(24)35)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20H,21H2
InChIKeyWWQKILFXOOBUCF-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate

2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate (PubChem CID 25234338) has the molecular formula C30H22N2O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate
PubChem CID25234338
Molecular FormulaC30H22N2O4
Molecular Weight474.52 g/mol
Exact Mass474.16
IUPAC Name2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate
SMILESO=C([O-])C[n+]1ccc(/C=C/c2cc3ccc(N(c4ccccc4)c4ccccc4)cc3oc2=O)cc1
InChIInChI=1S/C30H22N2O4/c33-29(34)21-31-17-15-22(16-18-31)11-12-24-19-23-13-14-27(20-28(23)36-30(24)35)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20H,21H2
InChIKeyWWQKILFXOOBUCF-UHFFFAOYSA-N
XLogP4.47
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]pyridin-1-ium-1-yl]ethyl]-2-iodoacetamide
CID 74404268
7-(diethylamino)-3-[(E)-2-(4-nitrophenyl)ethenyl]chromen-2-one
CID 15686902
7-(diethylamino)-3-[(E)-2-[4-(3-methyl-1,3-benzoxazol-3-ium-2-yl)phenyl]ethenyl]chromen-2-one iodide
CID 25128002
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-ethoxy-3-[(E)-2-phenylethenyl]chromen-2-one
CID 122223923
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
[(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enylidene]azanium
CID 166593954
7-(diethylamino)-3-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 140785647
4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
7-(diethylamino)-3-[(E)-2-quinolin-2-ylethenyl]chromen-2-one
CID 15686898
7-(dimethylamino)-3-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]chromen-2-one
CID 123890842

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate?
The IUPAC name of 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate (CID 25234338) is 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate?
The canonical SMILES for 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate is O=C([O-])C[n+]1ccc(/C=C/c2cc3ccc(N(c4ccccc4)c4ccccc4)cc3oc2=O)cc1.
What is the InChIKey of 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate?
The InChIKey is WWQKILFXOOBUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O4/c33-29(34)21-31-17-15-22(16-18-31)11-12-24-19-23-13-14-27(20-28(23)36-30(24)35)32(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-20H,21H2.
What are the key properties of 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate?
2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate has a molecular weight of 474.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[2-oxo-7-(N-phenylanilino)chromen-3-yl]ethenyl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 25234338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).