7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile

C34H37ClN2O4 — CID 139491373

About 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile

7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile (PubChem CID 139491373) has the molecular formula C34H37ClN2O4 and a molecular weight of 573.13 g/mol. Its IUPAC name is 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile
• PubChem CID: 139491373
• Molecular Formula: C34H37ClN2O4
• Molecular Weight: 573.13 g/mol
• Exact Mass: 572.24
• IUPAC Name: 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(C#N)C3)c1C
• InChI: InChI=1S/C34H37ClN2O4/c1-23-26(22-41-33-17-31(39)27(21-38)16-30(33)35)6-3-7-28(23)29-8-4-9-32(24(29)2)40-15-5-12-37-13-10-34(11-14-37)18-25(19-34)20-36/h3-4,6-9,16-17,21,25,39H,5,10-15,18-19,22H2,1-2H3
• InChIKey: RVSPGEGYLIODGP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.13
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile?

The IUPAC name of 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile (CID 139491373) is 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile.

What is the SMILES notation for 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile?

The canonical SMILES for 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-c1cccc(OCCCN2CCC3(CC2)CC(C#N)C3)c1C.

What is the InChIKey of 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile?

The InChIKey is RVSPGEGYLIODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN2O4/c1-23-26(22-41-33-17-31(39)27(21-38)16-30(33)35)6-3-7-28(23)29-8-4-9-32(24(29)2)40-15-5-12-37-13-10-34(11-14-37)18-25(19-34)20-36/h3-4,6-9,16-17,21,25,39H,5,10-15,18-19,22H2,1-2H3.

What are the key properties of 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile?

7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 573.13 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-[3-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2-methylphenyl]-2-methylphenoxy]propyl]-7-azaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 139491373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).