N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide

C18H18FN3O4 — CID 135821508

IUPACN-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN3O4/c1-26-15-6-7-16(23)12(10-15)11-20-22-18(25)9-8-17(24)21-14-4-2-13(19)3-5-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyWIYVQRFAKDPTKG-RGVLZGJSSA-N
MW359.36 g/mol
LogP2.41
Rot. Bonds7

About N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide

N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 135821508) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
PubChem CID135821508
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC NameN-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H18FN3O4/c1-26-15-6-7-16(23)12(10-15)11-20-22-18(25)9-8-17(24)21-14-4-2-13(19)3-5-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyWIYVQRFAKDPTKG-RGVLZGJSSA-N
XLogP2.41
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide (CID 135821508) is N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide is COc1ccc(O)c(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is WIYVQRFAKDPTKG-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-26-15-6-7-16(23)12(10-15)11-20-22-18(25)9-8-17(24)21-14-4-2-13(19)3-5-14/h2-7,10-11,23H,8-9H2,1H3,(H,21,24)(H,22,25)/b20-11+.
What are the key properties of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide?
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 359.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135821508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).