[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate

C18H18BrClO3 — CID 122645998

IUPAC[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C18H18BrClO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyMENXGOQDTUINOK-UHFFFAOYSA-N
MW397.70 g/mol
LogP5.61
Rot. Bonds5

About [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate

[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate (PubChem CID 122645998) has the molecular formula C18H18BrClO3 and a molecular weight of 397.70 g/mol. Its IUPAC name is [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
PubChem CID122645998
Molecular FormulaC18H18BrClO3
Molecular Weight397.70 g/mol
Exact Mass396.01
IUPAC Name[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(C)cc1Br
InChIInChI=1S/C18H18BrClO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3
InChIKeyMENXGOQDTUINOK-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.70
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate 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-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 126602645
[2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] propanoate
CID 122649601
[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]phenyl] propanoate
CID 122646070
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The IUPAC name of [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate (CID 122645998) is [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate is CCC(=O)Oc1cccc(C)c1COc1cc(Cl)c(C)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
The InChIKey is MENXGOQDTUINOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO3/c1-4-18(21)23-16-7-5-6-11(2)13(16)10-22-17-9-15(20)12(3)8-14(17)19/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate?
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate has a molecular weight of 397.70 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate is sourced from PubChem (CID 122645998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).