3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

C24H27N3O4 — CID 71540614

IUPAC3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H27N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-15,17H,16H2,1-4H3,(H,25,26,28)/b10-9+/t17-/m0/s1
InChIKeyREUAMPRHSZJGRY-FVNWOWOISA-N
MW421.50 g/mol
LogP4.27
Rot. Bonds9

About 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide

3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 71540614) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID71540614
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C24H27N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-15,17H,16H2,1-4H3,(H,25,26,28)/b10-9+/t17-/m0/s1
InChIKeyREUAMPRHSZJGRY-FVNWOWOISA-N
XLogP4.27
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide (CID 71540614) is 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(/C=C/c2ccccc2OC)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is REUAMPRHSZJGRY-FVNWOWOISA-N. The full InChI is InChI=1S/C24H27N3O4/c1-17(16-29-3)31-21-14-18(9-10-19-7-5-6-8-22(19)30-4)13-20(15-21)24(28)25-23-11-12-27(2)26-23/h5-15,17H,16H2,1-4H3,(H,25,26,28)/b10-9+/t17-/m0/s1.
What are the key properties of 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide?
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 421.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 71540614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).