2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde

C41H42O4Si — CID 140707306

IUPAC2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(Cc2cccc(Cc3cc(Cc4ccccc4)c(C=O)cc3OC)c2[Si](C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C41H42O4Si/c1-44-39-26-38(28-43)34(24-35(39)20-30-15-10-7-11-16-30)21-31-17-12-18-32(41(31)46(3,4)5)22-36-23-33(19-29-13-8-6-9-14-29)37(27-42)25-40(36)45-2/h6-18,23-28H,19-22H2,1-5H3
InChIKeyGSVCZDYVNFZHNN-UHFFFAOYSA-N
MW626.87 g/mol
LogP8.24
Rot. Bonds13

About 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde

2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde (PubChem CID 140707306) has the molecular formula C41H42O4Si and a molecular weight of 626.87 g/mol. Its IUPAC name is 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde
PubChem CID140707306
Molecular FormulaC41H42O4Si
Molecular Weight626.87 g/mol
Exact Mass626.29
IUPAC Name2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)c(Cc2cccc(Cc3cc(Cc4ccccc4)c(C=O)cc3OC)c2[Si](C)(C)C)cc1Cc1ccccc1
InChIInChI=1S/C41H42O4Si/c1-44-39-26-38(28-43)34(24-35(39)20-30-15-10-7-11-16-30)21-31-17-12-18-32(41(31)46(3,4)5)22-36-23-33(19-29-13-8-6-9-14-29)37(27-42)25-40(36)45-2/h6-18,23-28H,19-22H2,1-5H3
InChIKeyGSVCZDYVNFZHNN-UHFFFAOYSA-N
XLogP8.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde?
The IUPAC name of 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde (CID 140707306) is 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde.
What is the SMILES notation for 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde?
The canonical SMILES for 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde is COc1cc(C=O)c(Cc2cccc(Cc3cc(Cc4ccccc4)c(C=O)cc3OC)c2[Si](C)(C)C)cc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde?
The InChIKey is GSVCZDYVNFZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42O4Si/c1-44-39-26-38(28-43)34(24-35(39)20-30-15-10-7-11-16-30)21-31-17-12-18-32(41(31)46(3,4)5)22-36-23-33(19-29-13-8-6-9-14-29)37(27-42)25-40(36)45-2/h6-18,23-28H,19-22H2,1-5H3.
What are the key properties of 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde?
2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde has a molecular weight of 626.87 g/mol, XLogP of 8.24, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[3-[(5-benzyl-2-formyl-4-methoxyphenyl)methyl]-2-trimethylsilylphenyl]methyl]-5-methoxybenzaldehyde is sourced from PubChem (CID 140707306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).