2-(4-chlorophenoxy)ethyl 4-methylbenzoate

C16H15ClO3 — CID 126608900

IUPAC2-(4-chlorophenoxy)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3/c1-12-2-4-13(5-3-12)16(18)20-11-10-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyIOOAUHQOKJFNKY-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.88
Rot. Bonds5

About 2-(4-chlorophenoxy)ethyl 4-methylbenzoate

2-(4-chlorophenoxy)ethyl 4-methylbenzoate (PubChem CID 126608900) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-methylbenzoate
PubChem CID126608900
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name2-(4-chlorophenoxy)ethyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO3/c1-12-2-4-13(5-3-12)16(18)20-11-10-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyIOOAUHQOKJFNKY-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807558
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
1-butoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-ethoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;1-hexoxy-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene;tris(1-(2-methoxyethoxy)-4-[4-(4-methylphenyl)phenyl]benzene);1-(2-methoxyethoxy)-4-[4-(4-pentoxyphenyl)phenyl]benzene;1-(2-methoxyethoxy)-4-[4-(4-propoxyphenyl)phenyl]benzene;2-methoxyethyl 4-(4-phenylphenyl)benzoate
CID 158901184
2-(4-chlorophenoxy)ethyl 4-(ethylsulfamoyl)benzoate
CID 42328299
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
ethyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097624
2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915075
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
2-(4-chlorophenoxy)ethyl 4-[(2-amino-2-oxoethyl)sulfamoyl]benzoate
CID 8837159
2-(2-fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methylbenzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-methylbenzoate (CID 126608900) is 2-(4-chlorophenoxy)ethyl 4-methylbenzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-methylbenzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-methylbenzoate is Cc1ccc(C(=O)OCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-methylbenzoate?
The InChIKey is IOOAUHQOKJFNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-12-2-4-13(5-3-12)16(18)20-11-10-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-methylbenzoate?
2-(4-chlorophenoxy)ethyl 4-methylbenzoate has a molecular weight of 290.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-methylbenzoate is sourced from PubChem (CID 126608900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).