2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde

C18H18Cl2O2 — CID 129323176

IUPAC2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
SMILESCC(C)(C)c1ccc(COc2c(Cl)cc(Cl)cc2C=O)cc1
InChIInChI=1S/C18H18Cl2O2/c1-18(2,3)14-6-4-12(5-7-14)11-22-17-13(10-21)8-15(19)9-16(17)20/h4-10H,11H2,1-3H3
InChIKeyKBFBYOYADCFJDD-UHFFFAOYSA-N
MW337.25 g/mol
LogP5.68
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde

2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde (PubChem CID 129323176) has the molecular formula C18H18Cl2O2 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
PubChem CID129323176
Molecular FormulaC18H18Cl2O2
Molecular Weight337.25 g/mol
Exact Mass336.07
IUPAC Name2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde
SMILESCC(C)(C)c1ccc(COc2c(Cl)cc(Cl)cc2C=O)cc1
InChIInChI=1S/C18H18Cl2O2/c1-18(2,3)14-6-4-12(5-7-14)11-22-17-13(10-21)8-15(19)9-16(17)20/h4-10H,11H2,1-3H3
InChIKeyKBFBYOYADCFJDD-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde?
The IUPAC name of 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde (CID 129323176) is 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde?
The canonical SMILES for 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde is CC(C)(C)c1ccc(COc2c(Cl)cc(Cl)cc2C=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde?
The InChIKey is KBFBYOYADCFJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2/c1-18(2,3)14-6-4-12(5-7-14)11-22-17-13(10-21)8-15(19)9-16(17)20/h4-10H,11H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde?
2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde has a molecular weight of 337.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methoxy]-3,5-dichlorobenzaldehyde is sourced from PubChem (CID 129323176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).