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

C32H30Cl2O6 — CID 134294966

IUPAC5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(OC)cc4Cl)c3C)c2C)c(Cl)cc1C=O
InChIInChI=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
InChIKeyXLBIIOHHZUKGDM-UHFFFAOYSA-N
MW581.49 g/mol
LogP8.27
Rot. Bonds11

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 Name5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
PubChem CID134294966
Molecular FormulaC32H30Cl2O6
Molecular Weight581.49 g/mol
Exact Mass580.14
IUPAC Name5-chloro-4-[[3-[3-[(2-chloro-4,5-dimethoxyphenoxy)methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxybenzaldehyde
SMILESCOc1cc(OCc2cccc(-c3cccc(COc4cc(OC)c(OC)cc4Cl)c3C)c2C)c(Cl)cc1C=O
InChIInChI=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
InChIKeyXLBIIOHHZUKGDM-UHFFFAOYSA-N
XLogP8.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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).