5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde

C28H24Cl2N2O6 — CID 146300017

About 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde

5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde (PubChem CID 146300017) has the molecular formula C28H24Cl2N2O6 and a molecular weight of 555.41 g/mol. Its IUPAC name is 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
• PubChem CID: 146300017
• Molecular Formula: C28H24Cl2N2O6
• Molecular Weight: 555.41 g/mol
• Exact Mass: 554.10
• IUPAC Name: 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
• SMILES: Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-n1c(C)nc(COc2cc(O)c(C=O)cc2Cl)c1C
• InChI: InChI=1S/C28H24Cl2N2O6/c1-15-18(13-37-27-9-25(35)19(11-33)7-21(27)29)5-4-6-24(15)32-16(2)23(31-17(32)3)14-38-28-10-26(36)20(12-34)8-22(28)30/h4-12,35-36H,13-14H2,1-3H3
• InChIKey: VXLVHUOUMNQGCR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 110.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?

The IUPAC name of 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde (CID 146300017) is 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde.

What is the SMILES notation for 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?

The canonical SMILES for 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde is Cc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-n1c(C)nc(COc2cc(O)c(C=O)cc2Cl)c1C.

What is the InChIKey of 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?

The InChIKey is VXLVHUOUMNQGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O6/c1-15-18(13-37-27-9-25(35)19(11-33)7-21(27)29)5-4-6-24(15)32-16(2)23(31-17(32)3)14-38-28-10-26(36)20(12-34)8-22(28)30/h4-12,35-36H,13-14H2,1-3H3.

What are the key properties of 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde?

5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde has a molecular weight of 555.41 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde is sourced from PubChem (CID 146300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).