2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate

C23H19ClO5 — CID 7807558

IUPAC2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H19ClO5/c1-16(25)29-22-10-6-18(7-11-22)17-2-4-19(5-3-17)23(26)28-15-14-27-21-12-8-20(24)9-13-21/h2-13H,14-15H2,1H3
InChIKeyNJLLEHZQEFJDQT-UHFFFAOYSA-N
MW410.85 g/mol
LogP5.17
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate

2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate (PubChem CID 7807558) has the molecular formula C23H19ClO5 and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
PubChem CID7807558
Molecular FormulaC23H19ClO5
Molecular Weight410.85 g/mol
Exact Mass410.09
IUPAC Name2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H19ClO5/c1-16(25)29-22-10-6-18(7-11-22)17-2-4-19(5-3-17)23(26)28-15-14-27-21-12-8-20(24)9-13-21/h2-13H,14-15H2,1H3
InChIKeyNJLLEHZQEFJDQT-UHFFFAOYSA-N
XLogP5.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.85
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
2-(4-methoxyphenyl)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807591
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
(4-chlorophenyl) acetate
CID 13410
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
2-(4-chlorophenoxy)ethyl 4-(ethylsulfamoyl)benzoate
CID 42328299
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661722
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate (CID 7807558) is 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is NJLLEHZQEFJDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO5/c1-16(25)29-22-10-6-18(7-11-22)17-2-4-19(5-3-17)23(26)28-15-14-27-21-12-8-20(24)9-13-21/h2-13H,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate?
2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 410.85 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 7807558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).