[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate

C18H17BrClFO3 — CID 122626671

IUPAC[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1Br
InChIInChI=1S/C18H17BrClFO3/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
InChIKeyVURRIBXNMSKNMA-UHFFFAOYSA-N
MW415.69 g/mol
LogP5.70
Rot. Bonds6

About [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate

[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate (PubChem CID 122626671) has the molecular formula C18H17BrClFO3 and a molecular weight of 415.69 g/mol. Its IUPAC name is [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate.

Molecular Properties

Compound Name[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
PubChem CID122626671
Molecular FormulaC18H17BrClFO3
Molecular Weight415.69 g/mol
Exact Mass414.00
IUPAC Name[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate
SMILESCCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1Br
InChIInChI=1S/C18H17BrClFO3/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
InChIKeyVURRIBXNMSKNMA-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.69
LogP ≤ 55.70
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

1-Bromo-4-chloro-5-(4-ethylbenzyl)-2-(2-(2,2,2-trifluoroethoxy)ethoxy)benzene
CID 59557718
1-Bromo-4-chloro-5-(4-ethylbenzyl)-2-(2-(trifluoromethoxy)-ethoxy)benzene
CID 59557719
1-Bromo-4-chloro-3-(4-ethoxy-2,5-difluorobenzyl)benzene
CID 67069101
Benzene, 4-bromo-1-chloro-2-[(4-ethoxy-3-fluorophenyl)methyl]-
CID 67069134
1-Bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 70985321
1-[(5-Bromo-2-chloro-phenyl)methyl]-4-ethoxy-2,3-difluoro-benzene
CID 86685118
5-bromo-2'-chloro-2-fluoro-6'-((S)-pent-4-en-2-yloxy)-1,1'-biphenyl
CID 86710832
2-(5-Bromo-2-fluorophenyl)-1-chloro-3-pent-4-en-2-yloxybenzene
CID 89971311
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]-3-fluorophenyl] propanoate
CID 122626505
[2-[(5-Chloro-4-ethyl-2-fluorophenoxy)methyl]phenyl] propanoate
CID 122626507
[3-Chloro-2-[(4-ethyl-2,5-difluorophenoxy)methyl]phenyl] propanoate
CID 122626568
[2-[(2-Bromo-5-chloro-4-fluorophenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122626652

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The IUPAC name of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate (CID 122626671) is [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate.
What is the SMILES notation for [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The canonical SMILES for [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate is CCC(=O)Oc1cccc(F)c1COc1cc(Cl)c(CC)cc1Br.
What is the InChIKey of [2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate?
The InChIKey is VURRIBXNMSKNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFO3/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-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate?
[2-[(2-bromo-5-chloro-4-ethylphenoxy)methyl]-3-fluorophenyl] propanoate has a molecular weight of 415.69 g/mol, XLogP of 5.70, 6 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-ethylphenoxy)methyl]-3-fluorophenyl] propanoate is sourced from PubChem (CID 122626671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).