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

C27H28N2O5 — CID 42784430

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

ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate (PubChem CID 42784430) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate
• PubChem CID: 42784430
• Molecular Formula: C27H28N2O5
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.20
• IUPAC Name: ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)Nc1ccc(-c2cc3c(o2)CCN(C(=O)c2ccc(C)cc2)C3)cc1
• InChI: InChI=1S/C27H28N2O5/c1-3-33-26(31)13-12-25(30)28-22-10-8-19(9-11-22)24-16-21-17-29(15-14-23(21)34-24)27(32)20-6-4-18(2)5-7-20/h4-11,16H,3,12-15,17H2,1-2H3,(H,28,30)
• InChIKey: WZXHARIQXQBTMN-UHFFFAOYSA-N
• XLogP: 4.74
• 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	460.53
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate (CID 42784430) is ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate.

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

The canonical SMILES for ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(-c2cc3c(o2)CCN(C(=O)c2ccc(C)cc2)C3)cc1.

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

The InChIKey is WZXHARIQXQBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-3-33-26(31)13-12-25(30)28-22-10-8-19(9-11-22)24-16-21-17-29(15-14-23(21)34-24)27(32)20-6-4-18(2)5-7-20/h4-11,16H,3,12-15,17H2,1-2H3,(H,28,30).

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

ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate has a molecular weight of 460.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[5-(4-methylbenzoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 42784430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).