3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde

C17H16ClFO2 — CID 106529539

IUPAC3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C17H16ClFO2/c1-10(2)15-8-17(11(3)4-16(15)18)21-14-6-12(9-20)5-13(19)7-14/h4-10H,1-3H3
InChIKeyIXOJPAKSJJASNM-UHFFFAOYSA-N
MW306.76 g/mol
LogP5.52
Rot. Bonds4

About 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde

3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde (PubChem CID 106529539) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde
PubChem CID106529539
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde
SMILESCc1cc(Cl)c(C(C)C)cc1Oc1cc(F)cc(C=O)c1
InChIInChI=1S/C17H16ClFO2/c1-10(2)15-8-17(11(3)4-16(15)18)21-14-6-12(9-20)5-13(19)7-14/h4-10H,1-3H3
InChIKeyIXOJPAKSJJASNM-UHFFFAOYSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.76
LogP ≤ 55.52
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-(4,5-difluoro-2-methylphenoxy)-5-fluorobenzaldehyde
CID 114276742
3-(4-bromo-2-propan-2-ylphenoxy)-5-fluorobenzaldehyde
CID 106529597
3-(2-chloro-4-methylphenoxy)-5-fluorobenzaldehyde
CID 106529572
6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbaldehyde
CID 80631862
3-(4-tert-butyl-2-methylphenoxy)-5-fluorobenzaldehyde
CID 106529538
1-[4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)phenyl]ethanol
CID 43506602
1-[4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)phenyl]ethanamine
CID 43352001
3-fluoro-5-(2-methylsulfanylphenoxy)benzaldehyde
CID 106529577
3-bromo-5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)benzonitrile
CID 102817950
2,4-dichloro-6-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1,3,5-triazine
CID 60726056
3-fluoro-5-(4-fluoro-3-methylphenoxy)benzaldehyde
CID 106529596
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde (CID 106529539) is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde.
What is the SMILES notation for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The canonical SMILES for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde is Cc1cc(Cl)c(C(C)C)cc1Oc1cc(F)cc(C=O)c1.
What is the InChIKey of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
The InChIKey is IXOJPAKSJJASNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-10(2)15-8-17(11(3)4-16(15)18)21-14-6-12(9-20)5-13(19)7-14/h4-10H,1-3H3.
What are the key properties of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde?
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde has a molecular weight of 306.76 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-5-fluorobenzaldehyde is sourced from PubChem (CID 106529539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).