propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate

C12H11ClF2O3 — CID 54380038

IUPACpropyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
SMILESCCCOC(=O)CC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2O3/c1-2-3-18-12(17)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3
InChIKeyUZGJPBBZFVJDBR-UHFFFAOYSA-N
MW276.67 g/mol
LogP3.14
Rot. Bonds5

About propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate

propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate (PubChem CID 54380038) has the molecular formula C12H11ClF2O3 and a molecular weight of 276.67 g/mol. Its IUPAC name is propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namepropyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
PubChem CID54380038
Molecular FormulaC12H11ClF2O3
Molecular Weight276.67 g/mol
Exact Mass276.04
IUPAC Namepropyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
SMILESCCCOC(=O)CC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2O3/c1-2-3-18-12(17)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3
InChIKeyUZGJPBBZFVJDBR-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
2-chloro-4,5-difluoro-N-(4-pentoxyphenyl)benzamide
CID 600447
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoropropan-1-one
CID 107475730
1-O-(2-chloro-4,5-difluorobenzoyl) 3-O-ethyl 2-ethylpropanedioate
CID 57090902
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate?
The IUPAC name of propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate (CID 54380038) is propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate is CCCOC(=O)CC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate?
The InChIKey is UZGJPBBZFVJDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O3/c1-2-3-18-12(17)6-11(16)7-4-9(14)10(15)5-8(7)13/h4-5H,2-3,6H2,1H3.
What are the key properties of propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate?
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate has a molecular weight of 276.67 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 54380038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).