prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate

C17H13ClO3 — CID 13176547

IUPACprop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-2-11-20-17(19)14-5-9-16(10-6-14)21-12-13-3-7-15(18)8-4-13/h1,3-10H,11-12H2
InChIKeyLAWURLYKURNKIM-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.71
Rot. Bonds5

About prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate

prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate (PubChem CID 13176547) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
PubChem CID13176547
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Nameprop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate
SMILESC#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H13ClO3/c1-2-11-20-17(19)14-5-9-16(10-6-14)21-12-13-3-7-15(18)8-4-13/h1,3-10H,11-12H2
InChIKeyLAWURLYKURNKIM-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-[(3-bromophenyl)methoxy]benzoate
CID 91683305
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
[4-[(4-chlorophenyl)methoxy]phenyl]-cyclopropylmethanone
CID 6482541
prop-2-ynyl 3-[(4-fluorophenyl)methoxy]benzoate
CID 91681581
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
butan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186264
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409
2-chloro-N'-[4-[(4-chlorophenoxy)methyl]benzoyl]benzohydrazide
CID 24637056
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?
The IUPAC name of prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate (CID 13176547) is prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate.
What is the SMILES notation for prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?
The canonical SMILES for prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate is C#CCOC(=O)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?
The InChIKey is LAWURLYKURNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-2-11-20-17(19)14-5-9-16(10-6-14)21-12-13-3-7-15(18)8-4-13/h1,3-10H,11-12H2.
What are the key properties of prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate?
prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate has a molecular weight of 300.74 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[(4-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 13176547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).