N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide

C31H27ClN2O6 — CID 118435201

About N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide (PubChem CID 118435201) has the molecular formula C31H27ClN2O6 and a molecular weight of 559.02 g/mol. Its IUPAC name is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide
• PubChem CID: 118435201
• Molecular Formula: C31H27ClN2O6
• Molecular Weight: 559.02 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2C=O)ccn1
• InChI: InChI=1S/C31H27ClN2O6/c1-19-23(4-3-5-25(19)22-6-7-27-30(14-22)38-11-10-37-27)18-40-29-15-28(24(16-35)13-26(29)32)39-17-21-8-9-33-31(12-21)34-20(2)36/h3-9,12-16H,10-11,17-18H2,1-2H3,(H,33,34,36)
• InChIKey: DRGHWXWZAGJFPO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.02
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide (CID 118435201) is N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C)c(Cl)cc2C=O)ccn1.

What is the InChIKey of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide?

The InChIKey is DRGHWXWZAGJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O6/c1-19-23(4-3-5-25(19)22-6-7-27-30(14-22)38-11-10-37-27)18-40-29-15-28(24(16-35)13-26(29)32)39-17-21-8-9-33-31(12-21)34-20(2)36/h3-9,12-16H,10-11,17-18H2,1-2H3,(H,33,34,36).

What are the key properties of N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide?

N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide has a molecular weight of 559.02 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 118435201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).