[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

C20H20Cl2O5 — CID 4025774

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H20Cl2O5/c1-3-9-26-19-16(22)10-14(11-18(19)25-4-2)20(24)27-12-17(23)13-5-7-15(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyPSASYQFTWMVAOQ-UHFFFAOYSA-N
MW411.28 g/mol
LogP5.22
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 4025774) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID4025774
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C20H20Cl2O5/c1-3-9-26-19-16(22)10-14(11-18(19)25-4-2)20(24)27-12-17(23)13-5-7-15(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyPSASYQFTWMVAOQ-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
phenacyl 3-ethoxy-5-iodo-4-propoxybenzoate
CID 4540335
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 55310428
[2-oxo-2-(4-phenylphenyl)ethyl] 3-ethoxy-5-iodo-4-propoxybenzoate
CID 126371723
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363359
(4-cyanophenyl)methyl 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363374
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
3-chloro-N-(5-chloro-2-pyridinyl)-5-ethoxy-4-propoxybenzamide
CID 34135714
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 4025774) is [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is PSASYQFTWMVAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-3-9-26-19-16(22)10-14(11-18(19)25-4-2)20(24)27-12-17(23)13-5-7-15(21)8-6-13/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 411.28 g/mol, XLogP of 5.22, 9 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-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 4025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).