2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde

C23H18O2 — CID 101099801

IUPAC2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde
SMILESCc1ccc(C#COC(C=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18O2/c1-19-12-14-20(15-13-19)16-17-25-23(18-24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18H,1H3
InChIKeyMNAGFWPDIZPJKS-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.46
Rot. Bonds4

About 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde

2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde (PubChem CID 101099801) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde
PubChem CID101099801
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde
SMILESCc1ccc(C#COC(C=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H18O2/c1-19-12-14-20(15-13-19)16-17-25-23(18-24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18H,1H3
InChIKeyMNAGFWPDIZPJKS-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-3-en-1-ynoxy)-2,2-diphenylacetaldehyde
CID 101099800
1-[2-[(2-methylpropan-2-yl)oxy]ethynyl]-4-phenylbenzene
CID 102338095
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
1-methyl-4-[2-[2-[2-[2-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 25058797
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466
1-methyl-4-[(4-methylphenyl)-diphenylmethyl]benzene
CID 22957062
1-[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)phenyl]propan-2-yl]-4-methylbenzene
CID 143291553
2-[tert-butyl(dimethyl)silyl]oxy-2,2-diphenylacetaldehyde
CID 10806072
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
4-[1-(4-methylphenyl)-1-phenylpropyl]benzonitrile
CID 134172030
2-(4-methylphenyl)-2,2-diphenylacetic acid
CID 19733760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde?
The IUPAC name of 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde (CID 101099801) is 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde?
The canonical SMILES for 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde is Cc1ccc(C#COC(C=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde?
The InChIKey is MNAGFWPDIZPJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c1-19-12-14-20(15-13-19)16-17-25-23(18-24,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,18H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde?
2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde has a molecular weight of 326.40 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethynoxy]-2,2-diphenylacetaldehyde is sourced from PubChem (CID 101099801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).