4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde

C17H17ClO2 — CID 114844853

IUPAC4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde
SMILESCc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1C=O
InChIInChI=1S/C17H17ClO2/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(18)7-6-14(17)10-19/h4-11H,1-3H3
InChIKeyJEQYGMNCPFNOOQ-UHFFFAOYSA-N
MW288.77 g/mol
LogP5.38
Rot. Bonds4

About 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde

4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde (PubChem CID 114844853) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde
PubChem CID114844853
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde
SMILESCc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1C=O
InChIInChI=1S/C17H17ClO2/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(18)7-6-14(17)10-19/h4-11H,1-3H3
InChIKeyJEQYGMNCPFNOOQ-UHFFFAOYSA-N
XLogP5.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.77
LogP ≤ 55.38
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

2-[5-chloro-2-(chloromethyl)phenoxy]-1-methyl-4-propan-2-ylbenzene
CID 114847049
2-[5-chloro-2-(2-methyl-5-propan-2-ylphenoxy)phenyl]ethanamine
CID 114863207
4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzenecarboximidamide
CID 63525014
4-chloro-2-(2,4,5-trichlorophenoxy)benzaldehyde
CID 114844686
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
4-methyl-3-(4-propan-2-ylphenoxy)benzaldehyde
CID 105405402
2,3,5-trichloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridine
CID 102749594
4-chloro-2-(2,3-dichlorophenoxy)benzaldehyde
CID 114844667
1,2,3,4-tetramethyl-5-(2-methyl-5-propan-2-ylphenoxy)benzene
CID 71382787
2-(4-chloro-2-methylphenoxy)benzaldehyde
CID 30054969
3,5-dichloro-6-(2-methyl-5-propan-2-ylphenoxy)pyridin-2-amine
CID 102760807
2-(5-bromo-2-chlorophenoxy)-4-chlorobenzaldehyde
CID 114844928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde?
The IUPAC name of 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde (CID 114844853) is 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde?
The canonical SMILES for 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde is Cc1ccc(C(C)C)cc1Oc1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde?
The InChIKey is JEQYGMNCPFNOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11(2)13-5-4-12(3)16(8-13)20-17-9-15(18)7-6-14(17)10-19/h4-11H,1-3H3.
What are the key properties of 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde?
4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde has a molecular weight of 288.77 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde is sourced from PubChem (CID 114844853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).