acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one

C21H20ClNO2 — CID 162004262

IUPACacetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one
SMILESC#Cc1ccc(CC(C)=O)cc1.C#Cc1ccc(N)cc1.CC(=O)Cl
InChIInChI=1S/C11H10O.C8H7N.C2H3ClO/c1-3-10-4-6-11(7-5-10)8-9(2)12;1-2-7-3-5-8(9)6-4-7;1-2(3)4/h1,4-7H,8H2,2H3;1,3-6H,9H2;1H3
InChIKeyYSPQVGOVEQYYAL-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.82
Rot. Bonds2

About acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one

acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one (PubChem CID 162004262) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one.

Molecular Properties

Compound Nameacetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one
PubChem CID162004262
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Nameacetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one
SMILESC#Cc1ccc(CC(C)=O)cc1.C#Cc1ccc(N)cc1.CC(=O)Cl
InChIInChI=1S/C11H10O.C8H7N.C2H3ClO/c1-3-10-4-6-11(7-5-10)8-9(2)12;1-2-7-3-5-8(9)6-4-7;1-2(3)4/h1,4-7H,8H2,2H3;1,3-6H,9H2;1H3
InChIKeyYSPQVGOVEQYYAL-UHFFFAOYSA-N
XLogP3.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one?
The IUPAC name of acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one (CID 162004262) is acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one.
What is the SMILES notation for acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one?
The canonical SMILES for acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one is C#Cc1ccc(CC(C)=O)cc1.C#Cc1ccc(N)cc1.CC(=O)Cl.
What is the InChIKey of acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one?
The InChIKey is YSPQVGOVEQYYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O.C8H7N.C2H3ClO/c1-3-10-4-6-11(7-5-10)8-9(2)12;1-2-7-3-5-8(9)6-4-7;1-2(3)4/h1,4-7H,8H2,2H3;1,3-6H,9H2;1H3.
What are the key properties of acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one?
acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one has a molecular weight of 353.85 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4-ethynylaniline;1-(4-ethynylphenyl)propan-2-one is sourced from PubChem (CID 162004262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).