(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate

C16H13ClFNO3 — CID 2552655

IUPAC(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c1-10(20)19-14-6-3-11(4-7-14)16(21)22-9-12-2-5-13(18)8-15(12)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFOQQTIBQQSCYAK-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.79
Rot. Bonds4

About (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate

(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate (PubChem CID 2552655) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
PubChem CID2552655
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H13ClFNO3/c1-10(20)19-14-6-3-11(4-7-14)16(21)22-9-12-2-5-13(18)8-15(12)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyFOQQTIBQQSCYAK-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate (CID 2552655) is (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate?
The InChIKey is FOQQTIBQQSCYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-10(20)19-14-6-3-11(4-7-14)16(21)22-9-12-2-5-13(18)8-15(12)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate?
(2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate has a molecular weight of 321.74 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 2552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).