ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

C18H12F5NO3 — CID 54275801

IUPACethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO3/c1-2-27-18(26)12(8-24-10-5-3-9(19)4-6-10)17(25)11-7-13(20)15(22)16(23)14(11)21/h3-8,12H,2H2,1H3/b24-8+
InChIKeyRNIDQXPDHCVQJS-KTZMUZOWSA-N
MW385.29 g/mol
LogP4.15
Rot. Bonds6

About ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate

ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (PubChem CID 54275801) has the molecular formula C18H12F5NO3 and a molecular weight of 385.29 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
PubChem CID54275801
Molecular FormulaC18H12F5NO3
Molecular Weight385.29 g/mol
Exact Mass385.07
IUPAC Nameethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
SMILESCCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C18H12F5NO3/c1-2-27-18(26)12(8-24-10-5-3-9(19)4-6-10)17(25)11-7-13(20)15(22)16(23)14(11)21/h3-8,12H,2H2,1H3/b24-8+
InChIKeyRNIDQXPDHCVQJS-KTZMUZOWSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate (CID 54275801) is ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is CCOC(=O)C(/C=N/c1ccc(F)cc1)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
The InChIKey is RNIDQXPDHCVQJS-KTZMUZOWSA-N. The full InChI is InChI=1S/C18H12F5NO3/c1-2-27-18(26)12(8-24-10-5-3-9(19)4-6-10)17(25)11-7-13(20)15(22)16(23)14(11)21/h3-8,12H,2H2,1H3/b24-8+.
What are the key properties of ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate?
ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate has a molecular weight of 385.29 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate is sourced from PubChem (CID 54275801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).