(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate

C16H12BrFO4 — CID 4766712

IUPAC(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO4/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-9H,2H2,1H3
InChIKeyMAFSNFLNKYJFOC-UHFFFAOYSA-N
MW367.17 g/mol
LogP4.02
Rot. Bonds5

About (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate

(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate (PubChem CID 4766712) has the molecular formula C16H12BrFO4 and a molecular weight of 367.17 g/mol. Its IUPAC name is (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
PubChem CID4766712
Molecular FormulaC16H12BrFO4
Molecular Weight367.17 g/mol
Exact Mass365.99
IUPAC Name(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
SMILESCCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12BrFO4/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-9H,2H2,1H3
InChIKeyMAFSNFLNKYJFOC-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839
(2-bromo-6-ethoxy-4-formylphenyl) 2,4-dichlorobenzoate
CID 4766628
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515038
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
[2-bromo-4-[(diaminomethylidenehydrazinylidene)methyl]-6-ethoxyphenyl] benzoate
CID 168592087
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561
(2-bromo-4-cyano-6-ethoxyphenyl) 3,5-difluorobenzoate
CID 8698909

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate?
The IUPAC name of (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate (CID 4766712) is (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate?
The canonical SMILES for (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate is CCOc1cc(C=O)cc(Br)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate?
The InChIKey is MAFSNFLNKYJFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO4/c1-2-21-14-8-10(9-19)7-13(17)15(14)22-16(20)11-3-5-12(18)6-4-11/h3-9H,2H2,1H3.
What are the key properties of (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate?
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate has a molecular weight of 367.17 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 4766712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).