[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate

C19H20BrClO5 — CID 122649200

IUPAC[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(CC)cc1Br
InChIInChI=1S/C19H20BrClO5/c1-4-12-9-14(20)18(10-15(12)21)25-11-13-16(24-5-2)7-6-8-17(13)26-19(22)23-3/h6-10H,4-5,11H2,1-3H3
InChIKeyALYBBJKLYLLFPA-UHFFFAOYSA-N
MW443.72 g/mol
LogP5.79
Rot. Bonds7

About [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate

[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (PubChem CID 122649200) has the molecular formula C19H20BrClO5 and a molecular weight of 443.72 g/mol. Its IUPAC name is [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
PubChem CID122649200
Molecular FormulaC19H20BrClO5
Molecular Weight443.72 g/mol
Exact Mass442.02
IUPAC Name[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
SMILESCCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(CC)cc1Br
InChIInChI=1S/C19H20BrClO5/c1-4-12-9-14(20)18(10-15(12)21)25-11-13-16(24-5-2)7-6-8-17(13)26-19(22)23-3/h6-10H,4-5,11H2,1-3H3
InChIKeyALYBBJKLYLLFPA-UHFFFAOYSA-N
XLogP5.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.72
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645574
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[3-bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] methyl carbonate
CID 122649821
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The IUPAC name of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate (CID 122649200) is [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The canonical SMILES for [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is CCOc1cccc(OC(=O)OC)c1COc1cc(Cl)c(CC)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
The InChIKey is ALYBBJKLYLLFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClO5/c1-4-12-9-14(20)18(10-15(12)21)25-11-13-16(24-5-2)7-6-8-17(13)26-19(22)23-3/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate?
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate has a molecular weight of 443.72 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate is sourced from PubChem (CID 122649200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).