ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate

C26H25FN2O5 — CID 42785238

About ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate

ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate (PubChem CID 42785238) has the molecular formula C26H25FN2O5 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate
• PubChem CID: 42785238
• Molecular Formula: C26H25FN2O5
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.17
• IUPAC Name: ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)Nc1cccc(-c2cc3c(o2)CCN(C(=O)c2cccc(F)c2)C3)c1
• InChI: InChI=1S/C26H25FN2O5/c1-2-33-25(31)10-9-24(30)28-21-8-4-5-17(14-21)23-15-19-16-29(12-11-22(19)34-23)26(32)18-6-3-7-20(27)13-18/h3-8,13-15H,2,9-12,16H2,1H3,(H,28,30)
• InChIKey: LTVFVIATYPWPQW-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate (CID 42785238) is ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc(-c2cc3c(o2)CCN(C(=O)c2cccc(F)c2)C3)c1.

What is the InChIKey of ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate?

The InChIKey is LTVFVIATYPWPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5/c1-2-33-25(31)10-9-24(30)28-21-8-4-5-17(14-21)23-15-19-16-29(12-11-22(19)34-23)26(32)18-6-3-7-20(27)13-18/h3-8,13-15H,2,9-12,16H2,1H3,(H,28,30).

What are the key properties of ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate?

ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate has a molecular weight of 464.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[5-(3-fluorobenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 42785238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).