2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

C28H27N3O4 — CID 171354705

IUPAC2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESCOc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)cc1
InChIInChI=1S/C28H27N3O4/c1-19(2)31-28(21(16-30-31)12-9-20-10-13-23(34-3)14-11-20)27-22(6-5-15-29-27)18-35-26-8-4-7-25(33)24(26)17-32/h4-17,19,33H,18H2,1-3H3/b12-9+
InChIKeyQYVMJLNHPHULBH-FMIVXFBMSA-N
MW469.54 g/mol
LogP5.80
Rot. Bonds9

About 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde

2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (PubChem CID 171354705) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
PubChem CID171354705
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde
SMILESCOc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)cc1
InChIInChI=1S/C28H27N3O4/c1-19(2)31-28(21(16-30-31)12-9-20-10-13-23(34-3)14-11-20)27-22(6-5-15-29-27)18-35-26-8-4-7-25(33)24(26)17-32/h4-17,19,33H,18H2,1-3H3/b12-9+
InChIKeyQYVMJLNHPHULBH-FMIVXFBMSA-N
XLogP5.80
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde (CID 171354705) is 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is COc1ccc(/C=C/c2cnn(C(C)C)c2-c2ncccc2COc2cccc(O)c2C=O)cc1.
What is the InChIKey of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
The InChIKey is QYVMJLNHPHULBH-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-19(2)31-28(21(16-30-31)12-9-20-10-13-23(34-3)14-11-20)27-22(6-5-15-29-27)18-35-26-8-4-7-25(33)24(26)17-32/h4-17,19,33H,18H2,1-3H3/b12-9+.
What are the key properties of 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde?
2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde has a molecular weight of 469.54 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[2-[4-[(E)-2-(4-methoxyphenyl)ethenyl]-1-propan-2-ylpyrazol-5-yl]-3-pyridinyl]methoxy]benzaldehyde is sourced from PubChem (CID 171354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).