3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid

C16H9ClO3 — CID 140530012

IUPAC3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccccc2)cc(C(=O)Cl)c1
InChIInChI=1S/C16H9ClO3/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,19,20)
InChIKeyMAKJUKCCFMJPMR-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.16
Rot. Bonds2

About 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid

3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid (PubChem CID 140530012) has the molecular formula C16H9ClO3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
PubChem CID140530012
Molecular FormulaC16H9ClO3
Molecular Weight284.70 g/mol
Exact Mass284.02
IUPAC Name3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccccc2)cc(C(=O)Cl)c1
InChIInChI=1S/C16H9ClO3/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,19,20)
InChIKeyMAKJUKCCFMJPMR-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid?
The IUPAC name of 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid (CID 140530012) is 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid is O=C(O)c1cc(C#Cc2ccccc2)cc(C(=O)Cl)c1.
What is the InChIKey of 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid?
The InChIKey is MAKJUKCCFMJPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO3/c17-15(18)13-8-12(9-14(10-13)16(19)20)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,19,20).
What are the key properties of 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid?
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid has a molecular weight of 284.70 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 140530012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).