propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

C18H20FNO3 — CID 135053930

IUPACpropan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCOc1ccc(NC(C(=O)OC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO3/c1-12(2)23-18(21)17(13-4-6-14(19)7-5-13)20-15-8-10-16(22-3)11-9-15/h4-12,17,20H,1-3H3
InChIKeyKRSCFNCACUQZKK-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.94
Rot. Bonds6

About propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (PubChem CID 135053930) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
PubChem CID135053930
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namepropan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCOc1ccc(NC(C(=O)OC(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO3/c1-12(2)23-18(21)17(13-4-6-14(19)7-5-13)20-15-8-10-16(22-3)11-9-15/h4-12,17,20H,1-3H3
InChIKeyKRSCFNCACUQZKK-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The IUPAC name of propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (CID 135053930) is propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is COc1ccc(NC(C(=O)OC(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The InChIKey is KRSCFNCACUQZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-12(2)23-18(21)17(13-4-6-14(19)7-5-13)20-15-8-10-16(22-3)11-9-15/h4-12,17,20H,1-3H3.
What are the key properties of propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate has a molecular weight of 317.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 135053930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).