4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde

C16H13BrClFO3 — CID 166066500

IUPAC4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde
SMILESCCOc1cc(Oc2cccc(Br)c2C)c(Cl)c(F)c1C=O
InChIInChI=1S/C16H13BrClFO3/c1-3-21-13-7-14(15(18)16(19)10(13)8-20)22-12-6-4-5-11(17)9(12)2/h4-8H,3H2,1-2H3
InChIKeySFZFLMCJCXPRAI-UHFFFAOYSA-N
MW387.63 g/mol
LogP5.55
Rot. Bonds5

About 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde

4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde (PubChem CID 166066500) has the molecular formula C16H13BrClFO3 and a molecular weight of 387.63 g/mol. Its IUPAC name is 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde
PubChem CID166066500
Molecular FormulaC16H13BrClFO3
Molecular Weight387.63 g/mol
Exact Mass385.97
IUPAC Name4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde
SMILESCCOc1cc(Oc2cccc(Br)c2C)c(Cl)c(F)c1C=O
InChIInChI=1S/C16H13BrClFO3/c1-3-21-13-7-14(15(18)16(19)10(13)8-20)22-12-6-4-5-11(17)9(12)2/h4-8H,3H2,1-2H3
InChIKeySFZFLMCJCXPRAI-UHFFFAOYSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde?
The IUPAC name of 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde (CID 166066500) is 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde.
What is the SMILES notation for 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde?
The canonical SMILES for 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde is CCOc1cc(Oc2cccc(Br)c2C)c(Cl)c(F)c1C=O.
What is the InChIKey of 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde?
The InChIKey is SFZFLMCJCXPRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO3/c1-3-21-13-7-14(15(18)16(19)10(13)8-20)22-12-6-4-5-11(17)9(12)2/h4-8H,3H2,1-2H3.
What are the key properties of 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde?
4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde has a molecular weight of 387.63 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-methylphenoxy)-3-chloro-6-ethoxy-2-fluorobenzaldehyde is sourced from PubChem (CID 166066500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).