[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate

C29H23NO4S — CID 54306514

IUPAC[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2c(C=Cc3c4ccccc4cc4ccccc34)cc(C)cc2=O)cc1
InChIInChI=1S/C29H23NO4S/c1-20-11-14-25(15-12-20)35(32,33)34-30-24(17-21(2)18-29(30)31)13-16-28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28/h3-19H,1-2H3
InChIKeySHXHAULHWDBLEA-UHFFFAOYSA-N
MW481.57 g/mol
LogP5.76
Rot. Bonds5

About [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate

[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 54306514) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate
PubChem CID54306514
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)On2c(C=Cc3c4ccccc4cc4ccccc34)cc(C)cc2=O)cc1
InChIInChI=1S/C29H23NO4S/c1-20-11-14-25(15-12-20)35(32,33)34-30-24(17-21(2)18-29(30)31)13-16-28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28/h3-19H,1-2H3
InChIKeySHXHAULHWDBLEA-UHFFFAOYSA-N
XLogP5.76
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

bis[4-methyl-2-oxo-6-[(E)-2-phenylethenyl]-1-pyridinyl] butane-1,4-disulfonate
CID 19099948
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974
[2-[2-(4-methoxyphenyl)ethenyl]-4-methyl-6-oxo-1-pyridinyl] 2,3,4-trifluorobenzenesulfonate
CID 173356581
(5,7-dioxobenzo[d][2]benzazepin-6-yl) naphthalene-2-sulfonate
CID 118409291
(4-methyl-2-naphthalen-1-yl-6-oxo-1-pyridinyl) methanesulfonate
CID 57263042
[2-(2,2-diphenylethenyl)-4-methyl-6-oxo-1-pyridinyl] methanesulfonate
CID 19100004
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
(2,10-dimethoxy-5,7-dioxobenzo[d][2]benzazepin-6-yl) 4-methylbenzenesulfonate
CID 118409335
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
CID 87733781
9-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anthracene
CID 25028120
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756

Frequently Asked Questions

What is the IUPAC name of [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate (CID 54306514) is [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)On2c(C=Cc3c4ccccc4cc4ccccc34)cc(C)cc2=O)cc1.
What is the InChIKey of [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is SHXHAULHWDBLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S/c1-20-11-14-25(15-12-20)35(32,33)34-30-24(17-21(2)18-29(30)31)13-16-28-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)28/h3-19H,1-2H3.
What are the key properties of [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate?
[2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 481.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-anthracen-9-ylethenyl)-4-methyl-6-oxo-1-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54306514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).