4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde

C15H13ClO3 — CID 90951138

IUPAC4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde
SMILESCCOOc1cc(-c2ccc(Cl)cc2)ccc1C=O
InChIInChI=1S/C15H13ClO3/c1-2-18-19-15-9-12(3-4-13(15)10-17)11-5-7-14(16)8-6-11/h3-10H,2H2,1H3
InChIKeyUCUIKGBABFMDCT-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.15
Rot. Bonds5

About 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde

4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde (PubChem CID 90951138) has the molecular formula C15H13ClO3 and a molecular weight of 276.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde
PubChem CID90951138
Molecular FormulaC15H13ClO3
Molecular Weight276.72 g/mol
Exact Mass276.06
IUPAC Name4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde
SMILESCCOOc1cc(-c2ccc(Cl)cc2)ccc1C=O
InChIInChI=1S/C15H13ClO3/c1-2-18-19-15-9-12(3-4-13(15)10-17)11-5-7-14(16)8-6-11/h3-10H,2H2,1H3
InChIKeyUCUIKGBABFMDCT-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde?
The IUPAC name of 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde (CID 90951138) is 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde is CCOOc1cc(-c2ccc(Cl)cc2)ccc1C=O.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde?
The InChIKey is UCUIKGBABFMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3/c1-2-18-19-15-9-12(3-4-13(15)10-17)11-5-7-14(16)8-6-11/h3-10H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde?
4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde has a molecular weight of 276.72 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethylperoxybenzaldehyde is sourced from PubChem (CID 90951138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).