[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate

C27H26N2O6 — CID 2956794

IUPAC[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O6/c1-17(30)29-23(19-10-13-24(33-3)26(14-19)34-4)16-22(28-29)21-12-11-20(32-2)15-25(21)35-27(31)18-8-6-5-7-9-18/h5-15,23H,16H2,1-4H3
InChIKeyMVHUPWDAOOTSLO-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.63
Rot. Bonds7

About [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate

[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate (PubChem CID 2956794) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
PubChem CID2956794
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O6/c1-17(30)29-23(19-10-13-24(33-3)26(14-19)34-4)16-22(28-29)21-12-11-20(32-2)15-25(21)35-27(31)18-8-6-5-7-9-18/h5-15,23H,16H2,1-4H3
InChIKeyMVHUPWDAOOTSLO-UHFFFAOYSA-N
XLogP4.63
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?
The IUPAC name of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate (CID 2956794) is [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate.
What is the SMILES notation for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?
The canonical SMILES for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate is COc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?
The InChIKey is MVHUPWDAOOTSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-17(30)29-23(19-10-13-24(33-3)26(14-19)34-4)16-22(28-29)21-12-11-20(32-2)15-25(21)35-27(31)18-8-6-5-7-9-18/h5-15,23H,16H2,1-4H3.
What are the key properties of [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?
[2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate has a molecular weight of 474.51 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate is sourced from PubChem (CID 2956794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).