4-[2-(1-adamantyl)ethynyl]benzoyl chloride

C19H19ClO — CID 86076473

IUPAC4-[2-(1-adamantyl)ethynyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H19ClO/c20-18(21)17-3-1-13(2-4-17)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,7-12H2
InChIKeyYOIGJFMXJYWOTF-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.63
Rot. Bonds1

About 4-[2-(1-adamantyl)ethynyl]benzoyl chloride

4-[2-(1-adamantyl)ethynyl]benzoyl chloride (PubChem CID 86076473) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethynyl]benzoyl chloride.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethynyl]benzoyl chloride
PubChem CID86076473
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name4-[2-(1-adamantyl)ethynyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H19ClO/c20-18(21)17-3-1-13(2-4-17)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,7-12H2
InChIKeyYOIGJFMXJYWOTF-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethynyl]benzoyl chloride?
The IUPAC name of 4-[2-(1-adamantyl)ethynyl]benzoyl chloride (CID 86076473) is 4-[2-(1-adamantyl)ethynyl]benzoyl chloride.
What is the SMILES notation for 4-[2-(1-adamantyl)ethynyl]benzoyl chloride?
The canonical SMILES for 4-[2-(1-adamantyl)ethynyl]benzoyl chloride is O=C(Cl)c1ccc(C#CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[2-(1-adamantyl)ethynyl]benzoyl chloride?
The InChIKey is YOIGJFMXJYWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c20-18(21)17-3-1-13(2-4-17)5-6-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,7-12H2.
What are the key properties of 4-[2-(1-adamantyl)ethynyl]benzoyl chloride?
4-[2-(1-adamantyl)ethynyl]benzoyl chloride has a molecular weight of 298.81 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethynyl]benzoyl chloride is sourced from PubChem (CID 86076473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).