[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate

C18H18BrIO3 — CID 122650013

IUPAC[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1Br
InChIInChI=1S/C18H18BrIO3/c1-3-12-8-9-17(14(19)10-12)22-11-13-15(20)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyVCGCHGVBAUDYEQ-UHFFFAOYSA-N
MW489.15 g/mol
LogP5.51
Rot. Bonds6

About [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate

[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate (PubChem CID 122650013) has the molecular formula C18H18BrIO3 and a molecular weight of 489.15 g/mol. Its IUPAC name is [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
PubChem CID122650013
Molecular FormulaC18H18BrIO3
Molecular Weight489.15 g/mol
Exact Mass487.95
IUPAC Name[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1Br
InChIInChI=1S/C18H18BrIO3/c1-3-12-8-9-17(14(19)10-12)22-11-13-15(20)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3
InChIKeyVCGCHGVBAUDYEQ-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.15
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122649038
O-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-iodophenyl] propanethioate
CID 122626580
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
[2-[(2-bromo-5-chloro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645998
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate
CID 122646090
[3-bromo-2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] propanoate
CID 126604240

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate (CID 122650013) is [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1ccc(CC)cc1Br.
What is the InChIKey of [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
The InChIKey is VCGCHGVBAUDYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrIO3/c1-3-12-8-9-17(14(19)10-12)22-11-13-15(20)6-5-7-16(13)23-18(21)4-2/h5-10H,3-4,11H2,1-2H3.
What are the key properties of [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate?
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate has a molecular weight of 489.15 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122650013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).