4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane

C31H35ClN4O7Si — CID 158220872

IUPAC4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESCC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1.C[Si](C)(C)C
InChIInChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3.C4H12Si/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12);1-4H3
InChIKeyGDFNGLFZGRFPAF-UHFFFAOYSA-N
MW639.18 g/mol
LogP5.97
Rot. Bonds6

About 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane

4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane (PubChem CID 158220872) has the molecular formula C31H35ClN4O7Si and a molecular weight of 639.18 g/mol. Its IUPAC name is 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane.

Molecular Properties

Compound Name4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane
PubChem CID158220872
Molecular FormulaC31H35ClN4O7Si
Molecular Weight639.18 g/mol
Exact Mass638.20
IUPAC Name4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane
SMILESCC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1.C[Si](C)(C)C
InChIInChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3.C4H12Si/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12);1-4H3
InChIKeyGDFNGLFZGRFPAF-UHFFFAOYSA-N
XLogP5.97
TPSA169.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.18
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The IUPAC name of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane (CID 158220872) is 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane.
What is the SMILES notation for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The canonical SMILES for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane is CC(=O)c1ccc(-n2nn[nH]c2=O)cc1.CC(=O)c1ccc(C(=O)Cl)cc1.CC(=O)c1ccc(C(=O)O)cc1.C[Si](C)(C)C.
What is the InChIKey of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
The InChIKey is GDFNGLFZGRFPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2.C9H8N4O2.C9H8O3.C4H12Si/c1-6(11)7-2-4-8(5-3-7)9(10)12;1-6(14)7-2-4-8(5-3-7)13-9(15)10-11-12-13;1-6(10)7-2-4-8(5-3-7)9(11)12;1-5(2,3)4/h2-5H,1H3;2-5H,1H3,(H,10,12,15);2-5H,1H3,(H,11,12);1-4H3.
What are the key properties of 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane?
4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane has a molecular weight of 639.18 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzoic acid;4-acetylbenzoyl chloride;4-(4-acetylphenyl)-1H-tetrazol-5-one;tetramethylsilane is sourced from PubChem (CID 158220872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).