5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde

C32H30Cl2O6 — CID 134294966

About 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde

5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde (PubChem CID 134294966) has the molecular formula C32H30Cl2O6 and a molecular weight of 581.49 g/mol. Its IUPAC name is 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
• PubChem CID: 134294966
• Molecular Formula: C32H30Cl2O6
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.14
• IUPAC Name: 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
• SMILES: COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(OC)cc4Cl)c3C)c2C)c(Cl)cc1C=O
• InChI: InChI=1S/C32H30Cl2O6/c1-19-21(17-39-29-14-28(36-3)23(16-35)12-26(29)33)8-6-10-24(19)25-11-7-9-22(20(25)2)18-40-30-15-32(38-5)31(37-4)13-27(30)34/h6-16H,17-18H2,1-5H3
• InChIKey: XLBIIOHHZUKGDM-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde?

The IUPAC name of 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde (CID 134294966) is 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde.

What is the SMILES notation for 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde?

The canonical SMILES for 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde is COc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(OC)cc4Cl)c3C)c2C)c(Cl)cc1C=O.

What is the InChIKey of 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde?

The InChIKey is XLBIIOHHZUKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2O6/c1-19-21(17-39-29-14-28(36-3)23(16-35)12-26(29)33)8-6-10-24(19)25-11-7-9-22(20(25)2)18-40-30-15-32(38-5)31(37-4)13-27(30)34/h6-16H,17-18H2,1-5H3.

What are the key properties of 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde?

5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde has a molecular weight of 581.49 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde is sourced from PubChem (CID 134294966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).