ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate

C18H16ClFO3 — CID 159545809

IUPACethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClFO3/c1-2-23-18(22)13-5-3-12(4-6-13)9-16(21)10-14-7-8-15(20)11-17(14)19/h3-8,11H,2,9-10H2,1H3
InChIKeyMEUADCAEMYKQSE-UHFFFAOYSA-N
MW334.77 g/mol
LogP4.01
Rot. Bonds6

About ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate

ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate (PubChem CID 159545809) has the molecular formula C18H16ClFO3 and a molecular weight of 334.77 g/mol. Its IUPAC name is ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate
PubChem CID159545809
Molecular FormulaC18H16ClFO3
Molecular Weight334.77 g/mol
Exact Mass334.08
IUPAC Nameethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H16ClFO3/c1-2-23-18(22)13-5-3-12(4-6-13)9-16(21)10-14-7-8-15(20)11-17(14)19/h3-8,11H,2,9-10H2,1H3
InChIKeyMEUADCAEMYKQSE-UHFFFAOYSA-N
XLogP4.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
CID 147606579
ethyl 4-[(4-fluorophenyl)methyl]benzoate
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ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
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ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
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ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
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ethyl 4-(3-chloro-2-oxopropyl)-3-hydroxybenzoate
CID 134645365
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
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CID 13302179

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate?
The IUPAC name of ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate (CID 159545809) is ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate?
The canonical SMILES for ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate is CCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate?
The InChIKey is MEUADCAEMYKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO3/c1-2-23-18(22)13-5-3-12(4-6-13)9-16(21)10-14-7-8-15(20)11-17(14)19/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate?
ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate has a molecular weight of 334.77 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate is sourced from PubChem (CID 159545809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).