7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile

C26H24Cl2N4O4 — CID 23438280

About 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile

7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile (PubChem CID 23438280) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile
• PubChem CID: 23438280
• Molecular Formula: C26H24Cl2N4O4
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.12
• IUPAC Name: 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(CCO)CCO)o4)ccc23)c(Cl)cc1Cl
• InChI: InChI=1S/C26H24Cl2N4O4/c1-35-25-12-23(20(27)11-21(25)28)31-26-17(13-29)14-30-22-10-16(2-4-19(22)26)24-5-3-18(36-24)15-32(6-8-33)7-9-34/h2-5,10-12,14,33-34H,6-9,15H2,1H3,(H,30,31)
• InChIKey: YEACKAFQIATBGW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile?

The IUPAC name of 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile (CID 23438280) is 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile?

The canonical SMILES for 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(CCO)CCO)o4)ccc23)c(Cl)cc1Cl.

What is the InChIKey of 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile?

The InChIKey is YEACKAFQIATBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-35-25-12-23(20(27)11-21(25)28)31-26-17(13-29)14-30-22-10-16(2-4-19(22)26)24-5-3-18(36-24)15-32(6-8-33)7-9-34/h2-5,10-12,14,33-34H,6-9,15H2,1H3,(H,30,31).

What are the key properties of 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile?

7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile has a molecular weight of 527.41 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-4-(2,4-dichloro-5-methoxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 23438280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).