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

C24H23ClFN3O4 — CID 58043300

IUPAC3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
SMILESCn1cc(/C(CC(c2cccc(C(=O)NCCO)c2)c2ccc(Cl)cc2F)=N/O)ccc1=O
InChIInChI=1S/C24H23ClFN3O4/c1-29-14-17(5-8-23(29)31)22(28-33)13-20(19-7-6-18(25)12-21(19)26)15-3-2-4-16(11-15)24(32)27-9-10-30/h2-8,11-12,14,20,30,33H,9-10,13H2,1H3,(H,27,32)/b28-22+
InChIKeyNENODVREXAKTFT-XAYXJRQQSA-N
MW471.92 g/mol
LogP3.30
Rot. Bonds8

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

3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 58043300) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
PubChem CID58043300
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide
SMILESCn1cc(/C(CC(c2cccc(C(=O)NCCO)c2)c2ccc(Cl)cc2F)=N/O)ccc1=O
InChIInChI=1S/C24H23ClFN3O4/c1-29-14-17(5-8-23(29)31)22(28-33)13-20(19-7-6-18(25)12-21(19)26)15-3-2-4-16(11-15)24(32)27-9-10-30/h2-8,11-12,14,20,30,33H,9-10,13H2,1H3,(H,27,32)/b28-22+
InChIKeyNENODVREXAKTFT-XAYXJRQQSA-N
XLogP3.30
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.30
H-Bond Donors ≤ 53
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 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide (CID 58043300) is 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide is Cn1cc(/C(CC(c2cccc(C(=O)NCCO)c2)c2ccc(Cl)cc2F)=N/O)ccc1=O.
What is the InChIKey of 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is NENODVREXAKTFT-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-29-14-17(5-8-23(29)31)22(28-33)13-20(19-7-6-18(25)12-21(19)26)15-3-2-4-16(11-15)24(32)27-9-10-30/h2-8,11-12,14,20,30,33H,9-10,13H2,1H3,(H,27,32)/b28-22+.
What are the key properties of 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide?
3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 471.92 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 58043300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).