2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde

C16H16BrNO3 — CID 115580502

IUPAC2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrNO3/c1-2-5-20-15-4-3-13(10-19)16(7-15)21-11-12-6-14(17)9-18-8-12/h3-4,6-10H,2,5,11H2,1H3
InChIKeyZJTFATXHAUWNBL-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.02
Rot. Bonds7

About 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde

2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde (PubChem CID 115580502) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde
PubChem CID115580502
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)c(OCc2cncc(Br)c2)c1
InChIInChI=1S/C16H16BrNO3/c1-2-5-20-15-4-3-13(10-19)16(7-15)21-11-12-6-14(17)9-18-8-12/h3-4,6-10H,2,5,11H2,1H3
InChIKeyZJTFATXHAUWNBL-UHFFFAOYSA-N
XLogP4.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.02
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

2-[(1-methylpyrazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 43415503
2-[(3-methylimidazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 66141723
2-[(3-fluorophenyl)methoxy]-4-propoxybenzaldehyde
CID 43388336
2-[(3-ethylimidazol-4-yl)methoxy]-4-propoxybenzaldehyde
CID 66154912
6-[(5-bromo-3-pyridinyl)methoxy]-1,3-benzodioxole-5-carbaldehyde
CID 115593157
2-[(5-methyl-1,2-oxazol-3-yl)methoxy]-4-propoxybenzaldehyde
CID 43388404
2-(1,2,4-oxadiazol-3-ylmethoxy)-4-propoxybenzaldehyde
CID 43388449
2-(2-methylpropoxy)-4-propoxybenzaldehyde
CID 43388343
2-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-propoxybenzaldehyde
CID 43388442
2-(2-bromoprop-2-enoxy)-4-propoxybenzaldehyde
CID 60874336
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzaldehyde
CID 115580518
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde (CID 115580502) is 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde is CCCOc1ccc(C=O)c(OCc2cncc(Br)c2)c1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde?
The InChIKey is ZJTFATXHAUWNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-2-5-20-15-4-3-13(10-19)16(7-15)21-11-12-6-14(17)9-18-8-12/h3-4,6-10H,2,5,11H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde?
2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde has a molecular weight of 350.21 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methoxy]-4-propoxybenzaldehyde is sourced from PubChem (CID 115580502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).