4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde

C19H21ClO5 — CID 2264221

IUPAC4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl
InChIInChI=1S/C19H21ClO5/c1-14-3-5-16(20)18(11-14)25-10-8-23-7-9-24-17-6-4-15(13-21)12-19(17)22-2/h3-6,11-13H,7-10H2,1-2H3
InChIKeyBWPMHTVHQNRWSH-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.94
Rot. Bonds10

About 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde

4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde (PubChem CID 2264221) has the molecular formula C19H21ClO5 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde
PubChem CID2264221
Molecular FormulaC19H21ClO5
Molecular Weight364.83 g/mol
Exact Mass364.11
IUPAC Name4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl
InChIInChI=1S/C19H21ClO5/c1-14-3-5-16(20)18(11-14)25-10-8-23-7-9-24-17-6-4-15(13-21)12-19(17)22-2/h3-6,11-13H,7-10H2,1-2H3
InChIKeyBWPMHTVHQNRWSH-UHFFFAOYSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde (CID 2264221) is 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCOCCOc1cc(C)ccc1Cl.
What is the InChIKey of 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde?
The InChIKey is BWPMHTVHQNRWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO5/c1-14-3-5-16(20)18(11-14)25-10-8-23-7-9-24-17-6-4-15(13-21)12-19(17)22-2/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde?
4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde has a molecular weight of 364.83 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2264221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).