4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde

C18H17ClO5 — CID 7611233

IUPAC4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H17ClO5/c1-2-22-17-5-12(8-20)3-4-16(17)23-10-14-7-15(19)6-13-9-21-11-24-18(13)14/h3-8H,2,9-11H2,1H3
InChIKeyIDNFDFINESPWLO-UHFFFAOYSA-N
MW348.78 g/mol
LogP4.00
Rot. Bonds6

About 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde

4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde (PubChem CID 7611233) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde.

Molecular Properties

Compound Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
PubChem CID7611233
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)ccc1OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H17ClO5/c1-2-22-17-5-12(8-20)3-4-16(17)23-10-14-7-15(19)6-13-9-21-11-24-18(13)14/h3-8H,2,9-11H2,1H3
InChIKeyIDNFDFINESPWLO-UHFFFAOYSA-N
XLogP4.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811507
4-[(4-chloro-2-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
CID 114849372
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
6-chloro-4H-1,3-benzodioxine-8-carbaldehyde
CID 3973413
4-[3-(4-chlorophenoxy)propoxy]-3-ethoxybenzaldehyde
CID 2219732
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]-3-ethoxybenzaldehyde
CID 115582251
1-(3,6-dihydro-2H-pyran-5-yl)-N-[[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]methyl]methanamine
CID 146095615
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
CID 98395430
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
4-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-3-ethoxybenzaldehyde
CID 30029315

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde?
The IUPAC name of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde (CID 7611233) is 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde.
What is the SMILES notation for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde?
The canonical SMILES for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde is CCOc1cc(C=O)ccc1OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde?
The InChIKey is IDNFDFINESPWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-2-22-17-5-12(8-20)3-4-16(17)23-10-14-7-15(19)6-13-9-21-11-24-18(13)14/h3-8H,2,9-11H2,1H3.
What are the key properties of 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde?
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde has a molecular weight of 348.78 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]-3-ethoxybenzaldehyde is sourced from PubChem (CID 7611233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).