4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde

C17H17ClO2 — CID 81151884

IUPAC4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
SMILESCC(C)(C)c1ccc(Oc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-11H,1-3H3
InChIKeyJMQXCRJDINVOCA-UHFFFAOYSA-N
MW288.77 g/mol
LogP5.24
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde

4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde (PubChem CID 81151884) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
PubChem CID81151884
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde
SMILESCC(C)(C)c1ccc(Oc2ccc(C=O)cc2Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-11H,1-3H3
InChIKeyJMQXCRJDINVOCA-UHFFFAOYSA-N
XLogP5.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.77
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-ethylphenoxy)benzaldehyde
CID 81151574
3-chloro-4-(4-chloro-3-methylphenoxy)benzaldehyde
CID 81145845
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
3-chloro-4-[4-(2-methoxyethyl)phenoxy]benzaldehyde
CID 81151886
3-chloro-4-[(6-methyl-3-pyridinyl)oxy]benzaldehyde
CID 81151107
7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalene-2-carbaldehyde
CID 142665010
3-chloro-4-(3-chlorophenoxy)benzaldehyde
CID 81152636
3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol
CID 164986492
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
3-chloro-4-(2-chloro-5-methylphenoxy)benzaldehyde
CID 81152103
4-(3-bromophenoxy)-3-chlorobenzaldehyde
CID 81152635

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde?
The IUPAC name of 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde (CID 81151884) is 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde?
The canonical SMILES for 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde is CC(C)(C)c1ccc(Oc2ccc(C=O)cc2Cl)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde?
The InChIKey is JMQXCRJDINVOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(2,3)13-5-7-14(8-6-13)20-16-9-4-12(11-19)10-15(16)18/h4-11H,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde?
4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde has a molecular weight of 288.77 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-3-chlorobenzaldehyde is sourced from PubChem (CID 81151884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).