3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde

C16H16BrNO3 — CID 115981974

IUPAC3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ncccc1C
InChIInChI=1S/C16H16BrNO3/c1-3-20-15-8-12(9-19)7-13(17)16(15)21-10-14-11(2)5-4-6-18-14/h4-9H,3,10H2,1-2H3
InChIKeyXSAIMPVCENGOPG-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.94
Rot. Bonds6

About 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde

3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde (PubChem CID 115981974) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
PubChem CID115981974
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ncccc1C
InChIInChI=1S/C16H16BrNO3/c1-3-20-15-8-12(9-19)7-13(17)16(15)21-10-14-11(2)5-4-6-18-14/h4-9H,3,10H2,1-2H3
InChIKeyXSAIMPVCENGOPG-UHFFFAOYSA-N
XLogP3.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
3-bromo-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 112549798
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
3-bromo-5-ethoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 43627063
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
CID 1252083
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-4-(cyclopropylmethoxymethoxy)-5-ethoxybenzaldehyde
CID 106929617
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde (CID 115981974) is 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ncccc1C.
What is the InChIKey of 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde?
The InChIKey is XSAIMPVCENGOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-3-20-15-8-12(9-19)7-13(17)16(15)21-10-14-11(2)5-4-6-18-14/h4-9H,3,10H2,1-2H3.
What are the key properties of 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde?
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde has a molecular weight of 350.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde is sourced from PubChem (CID 115981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).