methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate

C11H8BrClO2 — CID 170470523

IUPACmethyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClO2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7H,4H2,1H3
InChIKeyAGWNJJHUYQTWQD-UHFFFAOYSA-N
MW287.54 g/mol
LogP3.02
Rot. Bonds1

About methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate

methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate (PubChem CID 170470523) has the molecular formula C11H8BrClO2 and a molecular weight of 287.54 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
PubChem CID170470523
Molecular FormulaC11H8BrClO2
Molecular Weight287.54 g/mol
Exact Mass285.94
IUPAC Namemethyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClO2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7H,4H2,1H3
InChIKeyAGWNJJHUYQTWQD-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(2-cyano-4-methylphenyl)but-3-ynoate
CID 170469513
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170469707
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
methyl 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate (CID 170470523) is methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate is COC(=O)CC#Cc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate?
The InChIKey is AGWNJJHUYQTWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h5-7H,4H2,1H3.
What are the key properties of methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate?
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate has a molecular weight of 287.54 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate is sourced from PubChem (CID 170470523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).