methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate

C12H10Cl2O2 — CID 170468240

IUPACmethyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
SMILESCOC(=O)c1cc(C#CCCCl)ccc1Cl
InChIInChI=1S/C12H10Cl2O2/c1-16-12(15)10-8-9(4-2-3-7-13)5-6-11(10)14/h5-6,8H,3,7H2,1H3
InChIKeyGNJOKJOSTTZDNP-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.11
Rot. Bonds2

About methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate

methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate (PubChem CID 170468240) has the molecular formula C12H10Cl2O2 and a molecular weight of 257.12 g/mol. Its IUPAC name is methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
PubChem CID170468240
Molecular FormulaC12H10Cl2O2
Molecular Weight257.12 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
SMILESCOC(=O)c1cc(C#CCCCl)ccc1Cl
InChIInChI=1S/C12H10Cl2O2/c1-16-12(15)10-8-9(4-2-3-7-13)5-6-11(10)14/h5-6,8H,3,7H2,1H3
InChIKeyGNJOKJOSTTZDNP-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2-chloro-5-cyanobenzoate
CID 16659388
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 3-(4-chlorobut-1-ynyl)pyridine-4-carboxylate
CID 170468167
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate?
The IUPAC name of methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate (CID 170468240) is methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate is COC(=O)c1cc(C#CCCCl)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate?
The InChIKey is GNJOKJOSTTZDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O2/c1-16-12(15)10-8-9(4-2-3-7-13)5-6-11(10)14/h5-6,8H,3,7H2,1H3.
What are the key properties of methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate?
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate has a molecular weight of 257.12 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate is sourced from PubChem (CID 170468240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).