(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid

C21H20ClNO4 — CID 166732161

About (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid

(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 166732161) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
• PubChem CID: 166732161
• Molecular Formula: C21H20ClNO4
• Molecular Weight: 385.85 g/mol
• Exact Mass: 385.11
• IUPAC Name: (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid
• SMILES: CO/C=C(/C(=O)O)c1ccccc1CON=C(C)/C=C/c1ccc(Cl)cc1
• InChI: InChI=1S/C21H20ClNO4/c1-15(7-8-16-9-11-18(22)12-10-16)23-27-13-17-5-3-4-6-19(17)20(14-26-2)21(24)25/h3-12,14H,13H2,1-2H3,(H,24,25)/b8-7+,20-14+,23-15?
• InChIKey: AFDRUZITLVYSIF-MZSIZCQASA-N
• XLogP: 5.02
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.85
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?

The IUPAC name of (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid (CID 166732161) is (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid.

What is the SMILES notation for (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?

The canonical SMILES for (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1CON=C(C)/C=C/c1ccc(Cl)cc1.

What is the InChIKey of (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?

The InChIKey is AFDRUZITLVYSIF-MZSIZCQASA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-15(7-8-16-9-11-18(22)12-10-16)23-27-13-17-5-3-4-6-19(17)20(14-26-2)21(24)25/h3-12,14H,13H2,1-2H3,(H,24,25)/b8-7+,20-14+,23-15?.

What are the key properties of (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid?

(E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 385.85 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[2-[[[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 166732161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).