ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate

C16H13BrClFO3 — CID 91685967

IUPACethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C16H13BrClFO3/c1-2-21-16(20)11-7-12(17)15(13(18)8-11)22-9-10-5-3-4-6-14(10)19/h3-8H,2,9H2,1H3
InChIKeyGUHLZCZIIHVCAP-UHFFFAOYSA-N
MW387.63 g/mol
LogP5.00
Rot. Bonds5

About ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate

ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate (PubChem CID 91685967) has the molecular formula C16H13BrClFO3 and a molecular weight of 387.63 g/mol. Its IUPAC name is ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
PubChem CID91685967
Molecular FormulaC16H13BrClFO3
Molecular Weight387.63 g/mol
Exact Mass385.97
IUPAC Nameethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C16H13BrClFO3/c1-2-21-16(20)11-7-12(17)15(13(18)8-11)22-9-10-5-3-4-6-14(10)19/h3-8H,2,9H2,1H3
InChIKeyGUHLZCZIIHVCAP-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
CID 91685998
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
prop-2-ynyl 3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91682729
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707072
3,5-dichloro-4-[(2-fluorophenyl)methoxy]benzamide
CID 91682781
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
ethyl 4-amino-3-[(2-fluorophenyl)methoxy]benzoate
CID 82778634
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate?
The IUPAC name of ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate (CID 91685967) is ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate?
The canonical SMILES for ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate is CCOC(=O)c1cc(Cl)c(OCc2ccccc2F)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate?
The InChIKey is GUHLZCZIIHVCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO3/c1-2-21-16(20)11-7-12(17)15(13(18)8-11)22-9-10-5-3-4-6-14(10)19/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate?
ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate has a molecular weight of 387.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 91685967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).