(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

C25H21ClN2O7 — CID 6210168

About (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 6210168) has the molecular formula C25H21ClN2O7 and a molecular weight of 496.90 g/mol. Its IUPAC name is (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• PubChem CID: 6210168
• Molecular Formula: C25H21ClN2O7
• Molecular Weight: 496.90 g/mol
• Exact Mass: 496.10
• IUPAC Name: (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
• SMILES: CCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21ClN2O7/c1-2-34-22-14-17(13-21(25(30)31)27-24(29)18-8-4-3-5-9-18)12-20(26)23(22)35-15-16-7-6-10-19(11-16)28(32)33/h3-14H,2,15H2,1H3,(H,27,29)(H,30,31)/b21-13+
• InChIKey: BXXDIEHNZCYSHR-FYJGNVAPSA-N
• XLogP: 5.08
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.90
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid (CID 6210168) is (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is CCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1.

What is the InChIKey of (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

The InChIKey is BXXDIEHNZCYSHR-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H21ClN2O7/c1-2-34-22-14-17(13-21(25(30)31)27-24(29)18-8-4-3-5-9-18)12-20(26)23(22)35-15-16-7-6-10-19(11-16)28(32)33/h3-14H,2,15H2,1H3,(H,27,29)(H,30,31)/b21-13+.

What are the key properties of (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid?

(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 496.90 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6210168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).