N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide

C24H24ClN3O4 — CID 28873113

About N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide

N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 28873113) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
• PubChem CID: 28873113
• Molecular Formula: C24H24ClN3O4
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.15
• IUPAC Name: N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
• SMILES: C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1
• InChI: InChI=1S/C24H24ClN3O4/c1-14-13-19(25)7-10-22(14)32-17(4)23(29)26-20-8-5-18(6-9-20)15(2)27-28-24(30)21-11-12-31-16(21)3/h5-13,17H,1-4H3,(H,26,29)(H,28,30)/b27-15-/t17-/m1/s1
• InChIKey: XSKXOQBMPNTEPZ-COXSBDCDSA-N
• XLogP: 5.11
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?

The IUPAC name of N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide (CID 28873113) is N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide is C/C(=N/NC(=O)c1ccoc1C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)cc1.

What is the InChIKey of N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?

The InChIKey is XSKXOQBMPNTEPZ-COXSBDCDSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-14-13-19(25)7-10-22(14)32-17(4)23(29)26-20-8-5-18(6-9-20)15(2)27-28-24(30)21-11-12-31-16(21)3/h5-13,17H,1-4H3,(H,26,29)(H,28,30)/b27-15-/t17-/m1/s1.

What are the key properties of N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide?

N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 28873113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).