3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene

C18H19ClO2 — CID 87257616

IUPAC3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
SMILESC=C.Cc1ccc(C)c(OCc2c(Cl)cccc2C=O)c1
InChIInChI=1S/C16H15ClO2.C2H4/c1-11-6-7-12(2)16(8-11)19-10-14-13(9-18)4-3-5-15(14)17;1-2/h3-9H,10H2,1-2H3;1-2H2
InChIKeyXCAZKQPTQNJWOF-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.15
Rot. Bonds4

About 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene

3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene (PubChem CID 87257616) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene.

Molecular Properties

Compound Name3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
PubChem CID87257616
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
SMILESC=C.Cc1ccc(C)c(OCc2c(Cl)cccc2C=O)c1
InChIInChI=1S/C16H15ClO2.C2H4/c1-11-6-7-12(2)16(8-11)19-10-14-13(9-18)4-3-5-15(14)17;1-2/h3-9H,10H2,1-2H3;1-2H2
InChIKeyXCAZKQPTQNJWOF-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.80
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257562
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
1,1-diethoxyethane;2-[(2,5-dimethylphenoxy)methyl]benzaldehyde
CID 87257546
1-chloro-2-(chloromethyl)-3-(2,5-dimethylphenoxy)benzene
CID 28947175
[2-chloro-6-(2,5-dimethylphenoxy)phenyl]methanamine
CID 28966143
2-(2-chloro-6-fluorophenyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]acetohydrazide
CID 7943410
2-[(2,4-dimethylphenoxy)methyl]benzaldehyde
CID 19879846
2-[(5-bromo-2-methylphenoxy)methyl]-3-chloroaniline
CID 107283450
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
2-[(3-chlorophenyl)methoxy]-5-methylbenzaldehyde
CID 55206091
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene
CID 144860819
5-chloro-2-[(2,5-dimethylphenyl)methoxy]benzaldehyde
CID 63530846

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene?
The IUPAC name of 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene (CID 87257616) is 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene.
What is the SMILES notation for 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene?
The canonical SMILES for 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene is C=C.Cc1ccc(C)c(OCc2c(Cl)cccc2C=O)c1.
What is the InChIKey of 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene?
The InChIKey is XCAZKQPTQNJWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO2.C2H4/c1-11-6-7-12(2)16(8-11)19-10-14-13(9-18)4-3-5-15(14)17;1-2/h3-9H,10H2,1-2H3;1-2H2.
What are the key properties of 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene?
3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene has a molecular weight of 302.80 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene is sourced from PubChem (CID 87257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).