methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate

C18H17ClO5 — CID 28588013

IUPACmethyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
SMILESCCc1ccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)OC)cc1
InChIInChI=1S/C18H17ClO5/c1-3-12-4-7-14(8-5-12)23-11-17(20)24-16-9-6-13(19)10-15(16)18(21)22-2/h4-10H,3,11H2,1-2H3
InChIKeyCQCVDEMCAPARMA-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.67
Rot. Bonds6

About methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate

methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate (PubChem CID 28588013) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
PubChem CID28588013
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Namemethyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
SMILESCCc1ccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)OC)cc1
InChIInChI=1S/C18H17ClO5/c1-3-12-4-7-14(8-5-12)23-11-17(20)24-16-9-6-13(19)10-15(16)18(21)22-2/h4-10H,3,11H2,1-2H3
InChIKeyCQCVDEMCAPARMA-UHFFFAOYSA-N
XLogP3.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
methyl 2-[2-(3-chloro-4-fluorophenoxy)acetyl]oxy-5-methylbenzoate
CID 86890069
5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
CID 54854867
methyl 5-chloro-2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 28588080
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
ethyl 2-[4-[[(5-chloro-2-methoxybenzoyl)amino]methyl]phenoxy]acetate
CID 154145410
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
1-(5-chloro-2-methoxyphenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]urea
CID 4055904
(2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178987

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate (CID 28588013) is methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate is CCc1ccc(OCC(=O)Oc2ccc(Cl)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
The InChIKey is CQCVDEMCAPARMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-3-12-4-7-14(8-5-12)23-11-17(20)24-16-9-6-13(19)10-15(16)18(21)22-2/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate?
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate has a molecular weight of 348.78 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 28588013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).