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

C18H16ClFO3 — CID 147606579

IUPACethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H16ClFO3/c1-2-23-18(22)16-8-5-13(11-17(16)19)10-15(21)9-12-3-6-14(20)7-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyGBEJZFRFEXTYFW-UHFFFAOYSA-N
MW334.77 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate (PubChem CID 147606579) has the molecular formula C18H16ClFO3 and a molecular weight of 334.77 g/mol. Its IUPAC name is ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
PubChem CID147606579
Molecular FormulaC18H16ClFO3
Molecular Weight334.77 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C18H16ClFO3/c1-2-23-18(22)16-8-5-13(11-17(16)19)10-15(21)9-12-3-6-14(20)7-4-12/h3-8,11H,2,9-10H2,1H3
InChIKeyGBEJZFRFEXTYFW-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 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate
CID 159545809
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
ethyl 2-chloro-4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 38011078
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 6-[(2-chloro-4-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171485774
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate?
The IUPAC name of ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate (CID 147606579) is ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate is CCOC(=O)c1ccc(CC(=O)Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate?
The InChIKey is GBEJZFRFEXTYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFO3/c1-2-23-18(22)16-8-5-13(11-17(16)19)10-15(21)9-12-3-6-14(20)7-4-12/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate?
ethyl 2-chloro-4-[3-(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 2-chloro-4-[3-(4-fluorophenyl)-2-oxopropyl]benzoate is sourced from PubChem (CID 147606579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).