4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde

C18H14Cl2N2O4 — CID 30029315

IUPAC4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C18H14Cl2N2O4/c1-2-24-16-7-11(9-23)3-6-15(16)25-10-17-21-18(22-26-17)12-4-5-13(19)14(20)8-12/h3-9H,2,10H2,1H3
InChIKeyPEOFAGVLSVPUOS-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.83
Rot. Bonds7

About 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde

4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde (PubChem CID 30029315) has the molecular formula C18H14Cl2N2O4 and a molecular weight of 393.23 g/mol. Its IUPAC name is 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde
PubChem CID30029315
Molecular FormulaC18H14Cl2N2O4
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C18H14Cl2N2O4/c1-2-24-16-7-11(9-23)3-6-15(16)25-10-17-21-18(22-26-17)12-4-5-13(19)14(20)8-12/h3-9H,2,10H2,1H3
InChIKeyPEOFAGVLSVPUOS-UHFFFAOYSA-N
XLogP4.83
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029294
3-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 28782509
4-methoxy-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 60721889
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318158
4-[(4-chloro-2-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
CID 114849372
5-bromo-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 16595326
3-ethoxy-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzonitrile
CID 55510174
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029174
3-ethoxy-4-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzaldehyde
CID 55134135
5-[(2-bromo-4-methylphenoxy)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 987928
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 81492192

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde (CID 30029315) is 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde?
The InChIKey is PEOFAGVLSVPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O4/c1-2-24-16-7-11(9-23)3-6-15(16)25-10-17-21-18(22-26-17)12-4-5-13(19)14(20)8-12/h3-9H,2,10H2,1H3.
What are the key properties of 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde?
4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde has a molecular weight of 393.23 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 30029315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).