3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride

C16H12BrCl2FO3 — CID 91682344

IUPAC3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H12BrCl2FO3/c1-2-22-14-6-10(16(19)21)5-12(17)15(14)23-8-9-3-4-11(20)7-13(9)18/h3-7H,2,8H2,1H3
InChIKeyBLBWLJGFCJMGHL-UHFFFAOYSA-N
MW422.08 g/mol
LogP5.60
Rot. Bonds6

About 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride (PubChem CID 91682344) has the molecular formula C16H12BrCl2FO3 and a molecular weight of 422.08 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
PubChem CID91682344
Molecular FormulaC16H12BrCl2FO3
Molecular Weight422.08 g/mol
Exact Mass419.93
IUPAC Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
SMILESCCOc1cc(C(=O)Cl)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H12BrCl2FO3/c1-2-22-14-6-10(16(19)21)5-12(17)15(14)23-8-9-3-4-11(20)7-13(9)18/h3-7H,2,8H2,1H3
InChIKeyBLBWLJGFCJMGHL-UHFFFAOYSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.08
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]benzoyl chloride
CID 91682346
3-bromo-5-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzohydrazide
CID 91685924
3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 91685911
prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
CID 91682255
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
prop-2-ynyl 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxy-5-iodobenzoate
CID 91682338
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-pyrrolidin-1-ylmethanethione
CID 4214217
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride?
The IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride (CID 91682344) is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride.
What is the SMILES notation for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride?
The canonical SMILES for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride is CCOc1cc(C(=O)Cl)cc(Br)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride?
The InChIKey is BLBWLJGFCJMGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2FO3/c1-2-22-14-6-10(16(19)21)5-12(17)15(14)23-8-9-3-4-11(20)7-13(9)18/h3-7H,2,8H2,1H3.
What are the key properties of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride?
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride has a molecular weight of 422.08 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride is sourced from PubChem (CID 91682344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).