2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate

C29H20NO4S+ — CID 169050909

IUPAC2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20NO4S/c1-3-29(2,21-15-17-22(18-16-21)30(32)33)34-28(31)20-9-8-10-23(19-20)35-26-13-6-4-11-24(26)25-12-5-7-14-27(25)35/h1,4-19H,2H3/q+1
InChIKeyWKXYVLOZFVAUNK-UHFFFAOYSA-N
MW478.55 g/mol
LogP7.34
Rot. Bonds5

About 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate

2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169050909) has the molecular formula C29H20NO4S+ and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169050909
Molecular FormulaC29H20NO4S+
Molecular Weight478.55 g/mol
Exact Mass478.11
IUPAC Name2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESC#CC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H20NO4S/c1-3-29(2,21-15-17-22(18-16-21)30(32)33)34-28(31)20-9-8-10-23(19-20)35-26-13-6-4-11-24(26)25-12-5-7-14-27(25)35/h1,4-19H,2H3/q+1
InChIKeyWKXYVLOZFVAUNK-UHFFFAOYSA-N
XLogP7.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589570
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
2-(2-methylcyclohex-2-en-1-yl)but-3-yn-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169051053
[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
CID 101172812
[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
CID 10522777
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
4-tert-butylbenzoic acid;nitrobenzene
CID 21286244
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
1-[[3-methyl-3-(4-nitrophenyl)butan-2-yl]oxymethyl]naphthalene
CID 71242568
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (CID 169050909) is 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is C#CC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is WKXYVLOZFVAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO4S/c1-3-29(2,21-15-17-22(18-16-21)30(32)33)34-28(31)20-9-8-10-23(19-20)35-26-13-6-4-11-24(26)25-12-5-7-14-27(25)35/h1,4-19H,2H3/q+1.
What are the key properties of 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 478.55 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169050909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).