2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde

C17H17ClO2 — CID 87386816

IUPAC2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde
SMILESCc1cccc(C)c1COc1cccc(C(Cl)C=O)c1
InChIInChI=1S/C17H17ClO2/c1-12-5-3-6-13(2)16(12)11-20-15-8-4-7-14(9-15)17(18)10-19/h3-10,17H,11H2,1-2H3
InChIKeyJVHUQMATDXMJHI-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.36
Rot. Bonds5

About 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde

2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde (PubChem CID 87386816) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde
PubChem CID87386816
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde
SMILESCc1cccc(C)c1COc1cccc(C(Cl)C=O)c1
InChIInChI=1S/C17H17ClO2/c1-12-5-3-6-13(2)16(12)11-20-15-8-4-7-14(9-15)17(18)10-19/h3-10,17H,11H2,1-2H3
InChIKeyJVHUQMATDXMJHI-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
CID 66875329
2-[[3-(1-hydroxypentyl)phenoxy]methyl]-3-methylbenzoic acid
CID 70350508
3-[(2,6-dimethylphenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 111448156
2-methoxy-2-(3-phenylmethoxyphenyl)acetaldehyde
CID 87552555
1-(dichloromethyl)-3-ethoxybenzene
CID 54222929
2-(2,6-dimethylphenyl)-1-(3-propoxyphenyl)ethanamine
CID 105024540
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
CID 55070484
2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-N-(2-hydroxyethyl)acetamide
CID 15949136
chloro-(3-ethoxyphenyl)methanol
CID 141156919
1-[3-[(2,6-difluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 114930058
(1R)-1-[3-[(3,4-dimethylphenyl)methoxy]phenyl]ethanol
CID 55190777
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde?
The IUPAC name of 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde (CID 87386816) is 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde is Cc1cccc(C)c1COc1cccc(C(Cl)C=O)c1.
What is the InChIKey of 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde?
The InChIKey is JVHUQMATDXMJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12-5-3-6-13(2)16(12)11-20-15-8-4-7-14(9-15)17(18)10-19/h3-10,17H,11H2,1-2H3.
What are the key properties of 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde?
2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde has a molecular weight of 288.77 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]acetaldehyde is sourced from PubChem (CID 87386816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).