1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate

C14H13ClF2O5 — CID 57090902

IUPAC1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF2O5/c1-3-7(12(18)21-4-2)13(19)22-14(20)8-5-10(16)11(17)6-9(8)15/h5-7H,3-4H2,1-2H3
InChIKeyWQGJTJWUDLELSD-UHFFFAOYSA-N
MW334.70 g/mol
LogP2.89
Rot. Bonds5

About 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate

1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate (PubChem CID 57090902) has the molecular formula C14H13ClF2O5 and a molecular weight of 334.70 g/mol. Its IUPAC name is 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate
PubChem CID57090902
Molecular FormulaC14H13ClF2O5
Molecular Weight334.70 g/mol
Exact Mass334.04
IUPAC Name1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate
SMILESCCOC(=O)C(CC)C(=O)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H13ClF2O5/c1-3-7(12(18)21-4-2)13(19)22-14(20)8-5-10(16)11(17)6-9(8)15/h5-7H,3-4H2,1-2H3
InChIKeyWQGJTJWUDLELSD-UHFFFAOYSA-N
XLogP2.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.70
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethoxycarbonyl 2-chloro-4-fluoro-5-hydrazinylbenzoate
CID 174346353
ethyl 2-chloro-4-fluoro-5-fluorosulfonylbenzoate
CID 165453287
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
1-O-ethyl 3-O-(2,3,4-trifluorophenyl) 2-ethylpropanedioate
CID 174398828
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63038093
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
CID 54380038
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate?
The IUPAC name of 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate (CID 57090902) is 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate is CCOC(=O)C(CC)C(=O)OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate?
The InChIKey is WQGJTJWUDLELSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2O5/c1-3-7(12(18)21-4-2)13(19)22-14(20)8-5-10(16)11(17)6-9(8)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate?
1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate has a molecular weight of 334.70 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate is sourced from PubChem (CID 57090902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).