ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate

C20H20ClFO5 — CID 24809654

IUPACethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC
InChIInChI=1S/C20H20ClFO5/c1-4-27-19(24)10-16(23)14-9-13(17(25-2)11-18(14)26-3)8-12-6-5-7-15(21)20(12)22/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyZTWBZORDUMKEDE-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.22
Rot. Bonds8

About ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate

ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate (PubChem CID 24809654) has the molecular formula C20H20ClFO5 and a molecular weight of 394.83 g/mol. Its IUPAC name is ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
PubChem CID24809654
Molecular FormulaC20H20ClFO5
Molecular Weight394.83 g/mol
Exact Mass394.10
IUPAC Nameethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC
InChIInChI=1S/C20H20ClFO5/c1-4-27-19(24)10-16(23)14-9-13(17(25-2)11-18(14)26-3)8-12-6-5-7-15(21)20(12)22/h5-7,9,11H,4,8,10H2,1-3H3
InChIKeyZTWBZORDUMKEDE-UHFFFAOYSA-N
XLogP4.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
CID 174565430
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
CID 159830783
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate (CID 24809654) is ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1OC.
What is the InChIKey of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate?
The InChIKey is ZTWBZORDUMKEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO5/c1-4-27-19(24)10-16(23)14-9-13(17(25-2)11-18(14)26-3)8-12-6-5-7-15(21)20(12)22/h5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate?
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate has a molecular weight of 394.83 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate is sourced from PubChem (CID 24809654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).