6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one

C28H25Cl2FN2O5 — CID 135282562

About 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one

6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one (PubChem CID 135282562) has the molecular formula C28H25Cl2FN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one.

Molecular Properties

• Compound Name: 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one
• PubChem CID: 135282562
• Molecular Formula: C28H25Cl2FN2O5
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.11
• IUPAC Name: 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one
• SMILES: CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(OCCO)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H25Cl2FN2O5/c1-17(35)18-12-23-25(24(31)13-18)28(19-2-4-20(29)5-3-19,38-16-27(8-9-27)37-11-10-34)33(26(23)36)15-22-7-6-21(30)14-32-22/h2-7,12-14,34H,8-11,15-16H2,1H3
• InChIKey: NULPTFDQGZARBZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one?

The IUPAC name of 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one (CID 135282562) is 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one.

What is the SMILES notation for 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one?

The canonical SMILES for 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one is CC(=O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(OCCO)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one?

The InChIKey is NULPTFDQGZARBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O5/c1-17(35)18-12-23-25(24(31)13-18)28(19-2-4-20(29)5-3-19,38-16-27(8-9-27)37-11-10-34)33(26(23)36)15-22-7-6-21(30)14-32-22/h2-7,12-14,34H,8-11,15-16H2,1H3.

What are the key properties of 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one?

6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one has a molecular weight of 559.42 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(2-hydroxyethoxy)cyclopropyl]methoxy]isoindol-1-one is sourced from PubChem (CID 135282562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).