ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate

C23H17ClF2O3 — CID 160866934

IUPACethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C23H17ClF2O3/c1-2-29-23(28)16-10-11-18(24)17(13-16)15-8-6-14(7-9-15)12-21(27)22-19(25)4-3-5-20(22)26/h3-11,13H,2,12H2,1H3
InChIKeyGJOZDNDCSISCEC-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.89
Rot. Bonds6

About ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate

ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate (PubChem CID 160866934) has the molecular formula C23H17ClF2O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate
PubChem CID160866934
Molecular FormulaC23H17ClF2O3
Molecular Weight414.84 g/mol
Exact Mass414.08
IUPAC Nameethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)c1
InChIInChI=1S/C23H17ClF2O3/c1-2-29-23(28)16-10-11-18(24)17(13-16)15-8-6-14(7-9-15)12-21(27)22-19(25)4-3-5-20(22)26/h3-11,13H,2,12H2,1H3
InChIKeyGJOZDNDCSISCEC-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102026387
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CID 149476999
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
1-(2,6-difluorophenyl)-2-(4-fluorophenyl)ethanone
CID 61077688
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
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CID 90078107

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate?
The IUPAC name of ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate (CID 160866934) is ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate is CCOC(=O)c1ccc(Cl)c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)c1.
What is the InChIKey of ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate?
The InChIKey is GJOZDNDCSISCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2O3/c1-2-29-23(28)16-10-11-18(24)17(13-16)15-8-6-14(7-9-15)12-21(27)22-19(25)4-3-5-20(22)26/h3-11,13H,2,12H2,1H3.
What are the key properties of ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate?
ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate has a molecular weight of 414.84 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 160866934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).