4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde

C16H14ClNO6 — CID 2284581

IUPAC4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H14ClNO6/c1-22-16-8-11(10-19)2-4-15(16)24-7-6-23-14-5-3-12(18(20)21)9-13(14)17/h2-5,8-10H,6-7H2,1H3
InChIKeyBFFZXSKCDFTFKA-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.53
Rot. Bonds8

About 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde

4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde (PubChem CID 2284581) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
PubChem CID2284581
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Name4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H14ClNO6/c1-22-16-8-11(10-19)2-4-15(16)24-7-6-23-14-5-3-12(18(20)21)9-13(14)17/h2-5,8-10H,6-7H2,1H3
InChIKeyBFFZXSKCDFTFKA-UHFFFAOYSA-N
XLogP3.53
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
1-[4-(2-chloro-4-nitrophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2284502
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
4-[2-(2,5-dichlorophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2899329
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[3-(2-chloro-5-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2292017
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
4-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2283387
3-(2-chloro-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 29015240

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde (CID 2284581) is 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde?
The InChIKey is BFFZXSKCDFTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-22-16-8-11(10-19)2-4-15(16)24-7-6-23-14-5-3-12(18(20)21)9-13(14)17/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde?
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde has a molecular weight of 351.74 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2284581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).