2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

C25H18ClNO6 — CID 1333830

About 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (PubChem CID 1333830) has the molecular formula C25H18ClNO6 and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
• PubChem CID: 1333830
• Molecular Formula: C25H18ClNO6
• Molecular Weight: 463.87 g/mol
• Exact Mass: 463.08
• IUPAC Name: 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
• SMILES: CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H18ClNO6/c1-2-32-22-13-16(11-20-23(28)18-5-3-4-6-19(18)24(20)29)12-21(26)25(22)33-14-15-7-9-17(10-8-15)27(30)31/h3-13H,2,14H2,1H3
• InChIKey: DWEDKOCBFDVNQG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 95.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?

The IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (CID 1333830) is 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.

What is the SMILES notation for 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?

The canonical SMILES for 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?

The InChIKey is DWEDKOCBFDVNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO6/c1-2-32-22-13-16(11-20-23(28)18-5-3-4-6-19(18)24(20)29)12-21(26)25(22)33-14-15-7-9-17(10-8-15)27(30)31/h3-13H,2,14H2,1H3.

What are the key properties of 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?

2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione has a molecular weight of 463.87 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 1333830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).