methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate

C17H11BrO3 — CID 122688483

IUPACmethyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(C=O)cc2)c1Br
InChIInChI=1S/C17H11BrO3/c1-21-17(20)15-4-2-3-14(16(15)18)10-9-12-5-7-13(11-19)8-6-12/h2-8,11H,1H3
InChIKeyUDSULSMSUUZAGP-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.45
Rot. Bonds2

About methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate

methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate (PubChem CID 122688483) has the molecular formula C17H11BrO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
PubChem CID122688483
Molecular FormulaC17H11BrO3
Molecular Weight343.18 g/mol
Exact Mass341.99
IUPAC Namemethyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(C=O)cc2)c1Br
InChIInChI=1S/C17H11BrO3/c1-21-17(20)15-4-2-3-14(16(15)18)10-9-12-5-7-13(11-19)8-6-12/h2-8,11H,1H3
InChIKeyUDSULSMSUUZAGP-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-ethynylbenzoate
CID 118078006
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 2-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-(2-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 102264096
bicyclo[3.1.0]hexa-1(6),2,4-triene;methyl 2-bromo-3-ethynylbenzoate
CID 118078033
methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
CID 87562558
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
methyl 2-(3-formylphenyl)sulfanylbenzoate
CID 139661372
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 2-bromo-3-(2-methoxyethenyl)benzoate
CID 140927615
ethane;methyl 4-formylbenzoate
CID 91069506

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate?
The IUPAC name of methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate (CID 122688483) is methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate?
The canonical SMILES for methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccc(C=O)cc2)c1Br.
What is the InChIKey of methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate?
The InChIKey is UDSULSMSUUZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3/c1-21-17(20)15-4-2-3-14(16(15)18)10-9-12-5-7-13(11-19)8-6-12/h2-8,11H,1H3.
What are the key properties of methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate?
methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate has a molecular weight of 343.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(4-formylphenyl)ethynyl]benzoate is sourced from PubChem (CID 122688483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).