[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate

C28H35ClN2O7 — CID 87384569

About [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate

[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate (PubChem CID 87384569) has the molecular formula C28H35ClN2O7 and a molecular weight of 547.05 g/mol. Its IUPAC name is [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
• PubChem CID: 87384569
• Molecular Formula: C28H35ClN2O7
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.21
• IUPAC Name: [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
• SMILES: COc1cc(OC)c(C2CCN(C)C2COC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(NC(C)C)c1Cl
• InChI: InChI=1S/C28H35ClN2O7/c1-15(2)30-19-9-7-8-18(27(19)29)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)17-10-11-31(4)20(17)14-38-16(3)32/h7-9,13,15,17,20,30,35H,10-12,14H2,1-6H3
• InChIKey: BYWOYYPRPRHANU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?

The IUPAC name of [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate (CID 87384569) is [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate.

What is the SMILES notation for [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?

The canonical SMILES for [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate is COc1cc(OC)c(C2CCN(C)C2COC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(NC(C)C)c1Cl.

What is the InChIKey of [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?

The InChIKey is BYWOYYPRPRHANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O7/c1-15(2)30-19-9-7-8-18(27(19)29)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)17-10-11-31(4)20(17)14-38-16(3)32/h7-9,13,15,17,20,30,35H,10-12,14H2,1-6H3.

What are the key properties of [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate?

[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate has a molecular weight of 547.05 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 87384569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).