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

C18H16BrClF2O3 — CID 122646005

IUPAC[3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1C(F)F
InChIInChI=1S/C18H16BrClF2O3/c1-3-17(23)25-15-6-4-5-13(19)12(15)9-24-16-8-14(20)10(2)7-11(16)18(21)22/h4-8,18H,3,9H2,1-2H3
InChIKeyIBYJERBCHJQSMA-UHFFFAOYSA-N
MW433.68 g/mol
LogP6.24
Rot. Bonds6

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

[3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate (PubChem CID 122646005) has the molecular formula C18H16BrClF2O3 and a molecular weight of 433.68 g/mol. Its IUPAC name is [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate
PubChem CID122646005
Molecular FormulaC18H16BrClF2O3
Molecular Weight433.68 g/mol
Exact Mass431.99
IUPAC Name[3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1C(F)F
InChIInChI=1S/C18H16BrClF2O3/c1-3-17(23)25-15-6-4-5-13(19)12(15)9-24-16-8-14(20)10(2)7-11(16)18(21)22/h4-8,18H,3,9H2,1-2H3
InChIKeyIBYJERBCHJQSMA-UHFFFAOYSA-N
XLogP6.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626505
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methylphenyl] propanoate
CID 122626539
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-ethylphenyl] propanoate
CID 122626540
[2-[[5-Chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122626547
[3-Chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
CID 122626568
[3-Bromo-2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]phenyl] propanoate
CID 122626634
[2-[(2-Bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626671
[3-Bromo-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 122626751
[3-Bromo-2-[(2-chloro-4-fluorophenoxy)methyl]phenyl] propanoate
CID 122626808
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]phenyl] methyl carbonate
CID 122626816
[2-[[5-Chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-methoxyphenyl] propanoate
CID 122626821
[3-Bromo-2-[[5-chloro-4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] methyl carbonate
CID 122626825

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate?
The IUPAC name of [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate (CID 122646005) is [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate.
What is the SMILES notation for [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate?
The canonical SMILES for [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate is CCC(=O)Oc1cccc(Br)c1COc1cc(Cl)c(C)cc1C(F)F.
What is the InChIKey of [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate?
The InChIKey is IBYJERBCHJQSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF2O3/c1-3-17(23)25-15-6-4-5-13(19)12(15)9-24-16-8-14(20)10(2)7-11(16)18(21)22/h4-8,18H,3,9H2,1-2H3.
What are the key properties of [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate?
[3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate has a molecular weight of 433.68 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[[5-chloro-2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl] propanoate is sourced from PubChem (CID 122646005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).