N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide

C21H19ClN2O4 — CID 6874476

IUPACN-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14-19(9-10-27-14)21(25)24-23-12-15-3-8-20(26-2)16(11-15)13-28-18-6-4-17(22)5-7-18/h3-12H,13H2,1-2H3,(H,24,25)/b23-12+
InChIKeyBNTNNOCIDBSERY-FSJBWODESA-N
MW398.85 g/mol
LogP4.59
Rot. Bonds7

About N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide

N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 6874476) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide
PubChem CID6874476
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC NameN-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O4/c1-14-19(9-10-27-14)21(25)24-23-12-15-3-8-20(26-2)16(11-15)13-28-18-6-4-17(22)5-7-18/h3-12H,13H2,1-2H3,(H,24,25)/b23-12+
InChIKeyBNTNNOCIDBSERY-FSJBWODESA-N
XLogP4.59
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide (CID 6874476) is N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide is COc1ccc(/C=N/NC(=O)c2ccoc2C)cc1COc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is BNTNNOCIDBSERY-FSJBWODESA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-14-19(9-10-27-14)21(25)24-23-12-15-3-8-20(26-2)16(11-15)13-28-18-6-4-17(22)5-7-18/h3-12H,13H2,1-2H3,(H,24,25)/b23-12+.
What are the key properties of N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide?
N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 6874476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).