[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate

C18H17BrFIO3 — CID 122649038

IUPAC[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(F)c(CC)cc1Br
InChIInChI=1S/C18H17BrFIO3/c1-3-11-8-13(19)17(9-14(11)20)23-10-12-15(21)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyKDTDKGPTMUIPIG-UHFFFAOYSA-N
MW507.14 g/mol
LogP5.65
Rot. Bonds6

About [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate

[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate (PubChem CID 122649038) has the molecular formula C18H17BrFIO3 and a molecular weight of 507.14 g/mol. Its IUPAC name is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
PubChem CID122649038
Molecular FormulaC18H17BrFIO3
Molecular Weight507.14 g/mol
Exact Mass505.94
IUPAC Name[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate
SMILESCCC(=O)Oc1cccc(I)c1COc1cc(F)c(CC)cc1Br
InChIInChI=1S/C18H17BrFIO3/c1-3-11-8-13(19)17(9-14(11)20)23-10-12-15(21)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyKDTDKGPTMUIPIG-UHFFFAOYSA-N
XLogP5.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.14
LogP ≤ 55.65
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-ethyl-5-fluorophenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649051
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[3-bromo-2-[(2-cyclopropyl-4-ethyl-5-fluorophenoxy)methyl]phenyl] propanoate
CID 122649473
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649370
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-ethylphenyl] propanoate
CID 122649285
[2-[[2-(difluoromethyl)-4-ethyl-5-methylphenoxy]methyl]-3-iodophenyl] propanoate
CID 122649880
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] propanoate
CID 122626749
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-chlorophenyl] propanoate
CID 122649991
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate?
The IUPAC name of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate (CID 122649038) is [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate is CCC(=O)Oc1cccc(I)c1COc1cc(F)c(CC)cc1Br.
What is the InChIKey of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate?
The InChIKey is KDTDKGPTMUIPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFIO3/c1-3-11-8-13(19)17(9-14(11)20)23-10-12-15(21)6-5-7-16(12)24-18(22)4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of [2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate?
[2-[(2-bromo-4-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate has a molecular weight of 507.14 g/mol, XLogP of 5.65, 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-ethyl-5-fluorophenoxy)methyl]-3-iodophenyl] propanoate is sourced from PubChem (CID 122649038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).