3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

C24H18Cl4N2O4 — CID 165035091

IUPAC3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCO/C=C/c1c(-c2c(Cl)cccc2Cl)noc1C.Cc1onc(-c2c(Cl)cccc2Cl)c1C=O
InChIInChI=1S/C13H11Cl2NO2.C11H7Cl2NO2/c1-8-9(6-7-17-2)13(16-18-8)12-10(14)4-3-5-11(12)15;1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h3-7H,1-2H3;2-5H,1H3/b7-6+;
InChIKeyNGJWEPBMZPGKSD-UHDJGPCESA-N
MW540.23 g/mol
LogP8.34
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde

3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde (PubChem CID 165035091) has the molecular formula C24H18Cl4N2O4 and a molecular weight of 540.23 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
PubChem CID165035091
Molecular FormulaC24H18Cl4N2O4
Molecular Weight540.23 g/mol
Exact Mass538.00
IUPAC Name3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
SMILESCO/C=C/c1c(-c2c(Cl)cccc2Cl)noc1C.Cc1onc(-c2c(Cl)cccc2Cl)c1C=O
InChIInChI=1S/C13H11Cl2NO2.C11H7Cl2NO2/c1-8-9(6-7-17-2)13(16-18-8)12-10(14)4-3-5-11(12)15;1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h3-7H,1-2H3;2-5H,1H3/b7-6+;
InChIKeyNGJWEPBMZPGKSD-UHDJGPCESA-N
XLogP8.34
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.23
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[(E)-2-methoxyethenyl]-3-methylbenzene
CID 167712978
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carbaldehyde
CID 164823176
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[4-(diethylamino)phenyl]formamide
CID 53432875
1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene
CID 167530740
3-(2-chloro-6-fluorophenyl)-N-methoxy-5-methyl-1,2-oxazole-4-carboxamide
CID 51279290
1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1-[(Z)-(2,3,4,5,6-pentamethylphenyl)methylideneamino]urea
CID 22302926
N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]formamide
CID 53432866
N-(cyclobutylmethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 33383648
[(2,3,4,5,6-pentamethylphenyl)methylideneamino] N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 2804481

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde (CID 165035091) is 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde is CO/C=C/c1c(-c2c(Cl)cccc2Cl)noc1C.Cc1onc(-c2c(Cl)cccc2Cl)c1C=O.
What is the InChIKey of 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde?
The InChIKey is NGJWEPBMZPGKSD-UHDJGPCESA-N. The full InChI is InChI=1S/C13H11Cl2NO2.C11H7Cl2NO2/c1-8-9(6-7-17-2)13(16-18-8)12-10(14)4-3-5-11(12)15;1-6-7(5-15)11(14-16-6)10-8(12)3-2-4-9(10)13/h3-7H,1-2H3;2-5H,1H3/b7-6+;.
What are the key properties of 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde?
3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde has a molecular weight of 540.23 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 165035091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).