(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

C14H15ClFNO4 — CID 54175583

IUPAC(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-4-5-20-13(19)14(2,3)21-12(18)8-6-11(17)10(16)7-9(8)15/h4,6-7H,1,5,17H2,2-3H3
InChIKeyOYCNOWLVJDIKOR-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.73
Rot. Bonds5

About (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (PubChem CID 54175583) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
PubChem CID54175583
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-4-5-20-13(19)14(2,3)21-12(18)8-6-11(17)10(16)7-9(8)15/h4,6-7H,1,5,17H2,2-3H3
InChIKeyOYCNOWLVJDIKOR-UHFFFAOYSA-N
XLogP2.73
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate (CID 54175583) is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate.
What is the SMILES notation for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The canonical SMILES for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is C=CCOC(=O)C(C)(C)OC(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
The InChIKey is OYCNOWLVJDIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-4-5-20-13(19)14(2,3)21-12(18)8-6-11(17)10(16)7-9(8)15/h4,6-7H,1,5,17H2,2-3H3.
What are the key properties of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate?
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate has a molecular weight of 315.73 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chloro-4-fluorobenzoate is sourced from PubChem (CID 54175583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).