4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile

C32H22Cl2FN5O7 — CID 168871083

About 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile (PubChem CID 168871083) has the molecular formula C32H22Cl2FN5O7 and a molecular weight of 678.46 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 168871083
• Molecular Formula: C32H22Cl2FN5O7
• Molecular Weight: 678.46 g/mol
• Exact Mass: 677.09
• IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(Cl)cc1Cl
• InChI: InChI=1S/C32H22Cl2FN5O7/c1-45-24-10-22(18(33)8-19(24)34)38-29-15(11-36)12-37-21-9-26(25(46-2)7-16(21)29)47-13-14-5-17-28(20(35)6-14)32(44)40(31(17)43)23-3-4-27(41)39-30(23)42/h5-10,12,23H,3-4,13H2,1-2H3,(H,37,38)(H,39,41,42)
• InChIKey: HETSCRBAABFROI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 159.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.46
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile (CID 168871083) is 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCc4cc(F)c5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(Cl)cc1Cl.

What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is HETSCRBAABFROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Cl2FN5O7/c1-45-24-10-22(18(33)8-19(24)34)38-29-15(11-36)12-37-21-9-26(25(46-2)7-16(21)29)47-13-14-5-17-28(20(35)6-14)32(44)40(31(17)43)23-3-4-27(41)39-30(23)42/h5-10,12,23H,3-4,13H2,1-2H3,(H,37,38)(H,39,41,42).

What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile?

4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 678.46 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methoxy]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 168871083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).