ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate

C20H20ClFO5 — CID 174565430

IUPACethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(OC)ccc(Cc2cccc(Cl)c2F)c1OC
InChIInChI=1S/C20H20ClFO5/c1-4-27-17(24)11-15(23)18-16(25-2)9-8-13(20(18)26-3)10-12-6-5-7-14(21)19(12)22/h5-9H,4,10-11H2,1-3H3
InChIKeyWYAVXZSNTYUZGC-UHFFFAOYSA-N
MW394.83 g/mol
LogP4.22
Rot. Bonds8

About ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate

ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate (PubChem CID 174565430) has the molecular formula C20H20ClFO5 and a molecular weight of 394.83 g/mol. Its IUPAC name is ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
PubChem CID174565430
Molecular FormulaC20H20ClFO5
Molecular Weight394.83 g/mol
Exact Mass394.10
IUPAC Nameethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(OC)ccc(Cc2cccc(Cl)c2F)c1OC
InChIInChI=1S/C20H20ClFO5/c1-4-27-17(24)11-15(23)18-16(25-2)9-8-13(20(18)26-3)10-12-6-5-7-14(21)19(12)22/h5-9H,4,10-11H2,1-3H3
InChIKeyWYAVXZSNTYUZGC-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

ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
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
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
2-(3-chloro-2-fluorophenyl)-1-(2,6-dimethoxyphenyl)ethanol
CID 116810239
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate (CID 174565430) is ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1c(OC)ccc(Cc2cccc(Cl)c2F)c1OC.
What is the InChIKey of ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate?
The InChIKey is WYAVXZSNTYUZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO5/c1-4-27-17(24)11-15(23)18-16(25-2)9-8-13(20(18)26-3)10-12-6-5-7-14(21)19(12)22/h5-9H,4,10-11H2,1-3H3.
What are the key properties of ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate?
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-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-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate is sourced from PubChem (CID 174565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).