3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde

C12H13ClO3 — CID 116872346

IUPAC3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
SMILESCOc1cc(C)c(C2(C=O)COC2)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-8-3-11(15-2)10(13)4-9(8)12(5-14)6-16-7-12/h3-5H,6-7H2,1-2H3
InChIKeyACNOVISJZZORBQ-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.12
Rot. Bonds3

About 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde

3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde (PubChem CID 116872346) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde.

Molecular Properties

Compound Name3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
PubChem CID116872346
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde
SMILESCOc1cc(C)c(C2(C=O)COC2)cc1Cl
InChIInChI=1S/C12H13ClO3/c1-8-3-11(15-2)10(13)4-9(8)12(5-14)6-16-7-12/h3-5H,6-7H2,1-2H3
InChIKeyACNOVISJZZORBQ-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-thiol
CID 116872868
[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]methanol
CID 116829719
3-(2-chloro-5-fluoro-4-methylphenyl)oxetane-3-carbaldehyde
CID 116872429
3-[3-(5-chloro-4-methoxy-2-methylphenyl)oxetan-3-yl]azetidine
CID 116870718
3-(6-methyl-1,3-benzodioxol-5-yl)oxetane-3-carbaldehyde
CID 116872410
3-(2,5-dimethoxy-4-methylsulfanylphenyl)oxetane-3-carbaldehyde
CID 116872423
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485
3-(2-methyl-5-propan-2-ylphenyl)oxetane-3-carbaldehyde
CID 116872373
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
1-[3-(4,5-dimethoxy-2-methylphenyl)oxetan-3-yl]ethanone
CID 116873741
3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
CID 116872325
1-(3-chloro-4-methoxyphenyl)cyclopentane-1-carbaldehyde
CID 82129814

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde?
The IUPAC name of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde (CID 116872346) is 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde.
What is the SMILES notation for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde?
The canonical SMILES for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde is COc1cc(C)c(C2(C=O)COC2)cc1Cl.
What is the InChIKey of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde?
The InChIKey is ACNOVISJZZORBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-3-11(15-2)10(13)4-9(8)12(5-14)6-16-7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde?
3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde has a molecular weight of 240.69 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methoxy-2-methylphenyl)oxetane-3-carbaldehyde is sourced from PubChem (CID 116872346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).