5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C24H24ClFN2O4 — CID 58043204

IUPAC5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCO)c(F)c1
InChIInChI=1S/C24H24ClFN2O4/c1-15-11-18(25)5-6-19(15)20(16-3-7-23(21(26)12-16)32-10-9-29)13-22(27-31)17-4-8-24(30)28(2)14-17/h3-8,11-12,14,20,29,31H,9-10,13H2,1-2H3/b27-22+
InChIKeyUXQWPNXDPINBGR-HPNDGRJYSA-N
MW458.92 g/mol
LogP4.26
Rot. Bonds8

About 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043204) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043204
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCO)c(F)c1
InChIInChI=1S/C24H24ClFN2O4/c1-15-11-18(25)5-6-19(15)20(16-3-7-23(21(26)12-16)32-10-9-29)13-22(27-31)17-4-8-24(30)28(2)14-17/h3-8,11-12,14,20,29,31H,9-10,13H2,1-2H3/b27-22+
InChIKeyUXQWPNXDPINBGR-HPNDGRJYSA-N
XLogP4.26
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043204) is 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cc1cc(Cl)ccc1C(C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(OCCO)c(F)c1.
What is the InChIKey of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is UXQWPNXDPINBGR-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c1-15-11-18(25)5-6-19(15)20(16-3-7-23(21(26)12-16)32-10-9-29)13-22(27-31)17-4-8-24(30)28(2)14-17/h3-8,11-12,14,20,29,31H,9-10,13H2,1-2H3/b27-22+.
What are the key properties of 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 458.92 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(4-chloro-2-methylphenyl)-2-[3-fluoro-4-(2-hydroxyethoxy)phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).