ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate

C23H17ClO4 — CID 126373216

About ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate

ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126373216) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 126373216
• Molecular Formula: C23H17ClO4
• Molecular Weight: 392.84 g/mol
• Exact Mass: 392.08
• IUPAC Name: ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)ccc1Cl
• InChI: InChI=1S/C23H17ClO4/c1-2-27-23(26)19-13-15(7-9-20(19)24)21-10-8-17(28-21)12-16-11-14-5-3-4-6-18(14)22(16)25/h3-10,12-13H,2,11H2,1H3/b16-12+
• InChIKey: CJDVXGMDOZNPMZ-FOWTUZBSSA-N
• XLogP: 5.60
• TPSA: 56.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.84
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate (CID 126373216) is ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(/C=C3\Cc4ccccc4C3=O)o2)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is CJDVXGMDOZNPMZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-2-27-23(26)19-13-15(7-9-20(19)24)21-10-8-17(28-21)12-16-11-14-5-3-4-6-18(14)22(16)25/h3-10,12-13H,2,11H2,1H3/b16-12+.

What are the key properties of ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate?

ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 392.84 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126373216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).