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

C16H13BrClFO3 — CID 66528859

IUPAC3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13BrClFO3/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(19)7-14(11)18/h3-8H,2,9H2,1H3
InChIKeyMMWIGRJKQZXHEY-UHFFFAOYSA-N
MW387.63 g/mol
LogP5.03
Rot. Bonds6

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

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde (PubChem CID 66528859) has the molecular formula C16H13BrClFO3 and a molecular weight of 387.63 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
PubChem CID66528859
Molecular FormulaC16H13BrClFO3
Molecular Weight387.63 g/mol
Exact Mass385.97
IUPAC Name3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13BrClFO3/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(19)7-14(11)18/h3-8H,2,9H2,1H3
InChIKeyMMWIGRJKQZXHEY-UHFFFAOYSA-N
XLogP5.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.63
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622437
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoyl chloride
CID 91682344
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251896
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712
3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 1252083
(2R)-N-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994477

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde?
The IUPAC name of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde (CID 66528859) is 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde?
The InChIKey is MMWIGRJKQZXHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO3/c1-2-21-15-6-10(8-20)5-13(17)16(15)22-9-11-3-4-12(19)7-14(11)18/h3-8H,2,9H2,1H3.
What are the key properties of 3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde?
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde has a molecular weight of 387.63 g/mol, XLogP of 5.03, 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-ethoxybenzaldehyde is sourced from PubChem (CID 66528859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).