4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide

C25H25ClFN3O5 — CID 58043441

IUPAC4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC[C@@H](O)CO)cc2)c2ccc(Cl)cc2F)=N/O)ccc1=O
InChIInChI=1S/C25H25ClFN3O5/c1-30-13-17(6-9-24(30)33)23(29-35)11-21(20-8-7-18(26)10-22(20)27)15-2-4-16(5-3-15)25(34)28-12-19(32)14-31/h2-10,13,19,21,31-32,35H,11-12,14H2,1H3,(H,28,34)/b29-23+/t19-,21?/m1/s1
InChIKeyOJGPSMJZJOLNEC-QBTUAPLISA-N
MW501.94 g/mol
LogP2.66
Rot. Bonds9

About 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide

4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide (PubChem CID 58043441) has the molecular formula C25H25ClFN3O5 and a molecular weight of 501.94 g/mol. Its IUPAC name is 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
PubChem CID58043441
Molecular FormulaC25H25ClFN3O5
Molecular Weight501.94 g/mol
Exact Mass501.15
IUPAC Name4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide
SMILESCn1cc(/C(CC(c2ccc(C(=O)NC[C@@H](O)CO)cc2)c2ccc(Cl)cc2F)=N/O)ccc1=O
InChIInChI=1S/C25H25ClFN3O5/c1-30-13-17(6-9-24(30)33)23(29-35)11-21(20-8-7-18(26)10-22(20)27)15-2-4-16(5-3-15)25(34)28-12-19(32)14-31/h2-10,13,19,21,31-32,35H,11-12,14H2,1H3,(H,28,34)/b29-23+/t19-,21?/m1/s1
InChIKeyOJGPSMJZJOLNEC-QBTUAPLISA-N
XLogP2.66
TPSA124.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The IUPAC name of 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide (CID 58043441) is 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide.
What is the SMILES notation for 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The canonical SMILES for 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide is Cn1cc(/C(CC(c2ccc(C(=O)NC[C@@H](O)CO)cc2)c2ccc(Cl)cc2F)=N/O)ccc1=O.
What is the InChIKey of 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
The InChIKey is OJGPSMJZJOLNEC-QBTUAPLISA-N. The full InChI is InChI=1S/C25H25ClFN3O5/c1-30-13-17(6-9-24(30)33)23(29-35)11-21(20-8-7-18(26)10-22(20)27)15-2-4-16(5-3-15)25(34)28-12-19(32)14-31/h2-10,13,19,21,31-32,35H,11-12,14H2,1H3,(H,28,34)/b29-23+/t19-,21?/m1/s1.
What are the key properties of 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide?
4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide has a molecular weight of 501.94 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-[(2R)-2,3-dihydroxypropyl]benzamide is sourced from PubChem (CID 58043441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).