2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde

C20H18O2S — CID 139255802

IUPAC2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde
SMILESCOc1ccc(C(C=O)(c2ccccc2)c2ccc(C)s2)cc1
InChIInChI=1S/C20H18O2S/c1-15-8-13-19(23-15)20(14-21,16-6-4-3-5-7-16)17-9-11-18(22-2)12-10-17/h3-14H,1-2H3
InChIKeyWODDDJXHBNPJMZ-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.60
Rot. Bonds5

About 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde

2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde (PubChem CID 139255802) has the molecular formula C20H18O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde
PubChem CID139255802
Molecular FormulaC20H18O2S
Molecular Weight322.43 g/mol
Exact Mass322.10
IUPAC Name2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde
SMILESCOc1ccc(C(C=O)(c2ccccc2)c2ccc(C)s2)cc1
InChIInChI=1S/C20H18O2S/c1-15-8-13-19(23-15)20(14-21,16-6-4-3-5-7-16)17-9-11-18(22-2)12-10-17/h3-14H,1-2H3
InChIKeyWODDDJXHBNPJMZ-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde?
The IUPAC name of 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde (CID 139255802) is 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde?
The canonical SMILES for 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde is COc1ccc(C(C=O)(c2ccccc2)c2ccc(C)s2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde?
The InChIKey is WODDDJXHBNPJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S/c1-15-8-13-19(23-15)20(14-21,16-6-4-3-5-7-16)17-9-11-18(22-2)12-10-17/h3-14H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde?
2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde has a molecular weight of 322.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-(5-methylthiophen-2-yl)-2-phenylacetaldehyde is sourced from PubChem (CID 139255802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).