3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde

C16H17NO3 — CID 172649236

IUPAC3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde
SMILESCOc1cc(-c2cccc(C=O)c2OC(C)C)ccn1
InChIInChI=1S/C16H17NO3/c1-11(2)20-16-13(10-18)5-4-6-14(16)12-7-8-17-15(9-12)19-3/h4-11H,1-3H3
InChIKeyQYXXZZCUWCSEMF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.36
Rot. Bonds5

About 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde

3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde (PubChem CID 172649236) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde
PubChem CID172649236
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde
SMILESCOc1cc(-c2cccc(C=O)c2OC(C)C)ccn1
InChIInChI=1S/C16H17NO3/c1-11(2)20-16-13(10-18)5-4-6-14(16)12-7-8-17-15(9-12)19-3/h4-11H,1-3H3
InChIKeyQYXXZZCUWCSEMF-UHFFFAOYSA-N
XLogP3.36
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde?
The IUPAC name of 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde (CID 172649236) is 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde?
The canonical SMILES for 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde is COc1cc(-c2cccc(C=O)c2OC(C)C)ccn1.
What is the InChIKey of 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde?
The InChIKey is QYXXZZCUWCSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(2)20-16-13(10-18)5-4-6-14(16)12-7-8-17-15(9-12)19-3/h4-11H,1-3H3.
What are the key properties of 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde?
3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde has a molecular weight of 271.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyridinyl)-2-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 172649236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).