[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate

C19H18Cl2O5 — CID 3931709

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCC
InChIInChI=1S/C19H18Cl2O5/c1-3-24-17-10-13(9-15(21)18(17)25-4-2)19(23)26-11-16(22)12-5-7-14(20)8-6-12/h5-10H,3-4,11H2,1-2H3
InChIKeyFBIYLOJVTGVECG-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.83
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate (PubChem CID 3931709) has the molecular formula C19H18Cl2O5 and a molecular weight of 397.25 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
PubChem CID3931709
Molecular FormulaC19H18Cl2O5
Molecular Weight397.25 g/mol
Exact Mass396.05
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCC
InChIInChI=1S/C19H18Cl2O5/c1-3-24-17-10-13(9-15(21)18(17)25-4-2)19(23)26-11-16(22)12-5-7-14(20)8-6-12/h5-10H,3-4,11H2,1-2H3
InChIKeyFBIYLOJVTGVECG-UHFFFAOYSA-N
XLogP4.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
[2-(2-fluorophenyl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 23884909
3-chloro-4,5-diethoxybenzoate
CID 7326781
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
phenacyl 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 5034829
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate (CID 3931709) is [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(Cl)c1OCC.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate?
The InChIKey is FBIYLOJVTGVECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O5/c1-3-24-17-10-13(9-15(21)18(17)25-4-2)19(23)26-11-16(22)12-5-7-14(20)8-6-12/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate has a molecular weight of 397.25 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate is sourced from PubChem (CID 3931709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).