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

IUPAC5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
SMILESCc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-n1c(C)nc(COc2cc(O)c(C=O)cc2Cl)c1C
InChIInChI=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
InChIKeyVXLVHUOUMNQGCR-UHFFFAOYSA-N
MW555.41 g/mol
LogP6.30
Rot. Bonds9

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 Name5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
PubChem CID146300017
Molecular FormulaC28H24Cl2N2O6
Molecular Weight555.41 g/mol
Exact Mass554.10
IUPAC Name5-chloro-4-[[3-[4-[(2-chloro-4-formyl-5-hydroxyphenoxy)methyl]-2,5-dimethylimidazol-1-yl]-2-methylphenyl]methoxy]-2-hydroxybenzaldehyde
SMILESCc1c(COc2cc(O)c(C=O)cc2Cl)cccc1-n1c(C)nc(COc2cc(O)c(C=O)cc2Cl)c1C
InChIInChI=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
InChIKeyVXLVHUOUMNQGCR-UHFFFAOYSA-N
XLogP6.30
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).