methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate

C35H33N3O4 — CID 70229713

IUPACmethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)cc2C)cc1
InChIInChI=1S/C35H33N3O4/c1-25-23-33(26-11-5-3-6-12-26)37-38(25)21-22-42-29-19-17-27(18-20-29)32(24-34(39)41-2)36-31-16-10-9-15-30(31)35(40)28-13-7-4-8-14-28/h3-20,23,32,36H,21-22,24H2,1-2H3
InChIKeyDPFKBUVAEULNKX-UHFFFAOYSA-N
MW559.67 g/mol
LogP6.88
Rot. Bonds12

About methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate

methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 70229713) has the molecular formula C35H33N3O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate
PubChem CID70229713
Molecular FormulaC35H33N3O4
Molecular Weight559.67 g/mol
Exact Mass559.25
IUPAC Namemethyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)cc2C)cc1
InChIInChI=1S/C35H33N3O4/c1-25-23-33(26-11-5-3-6-12-26)37-38(25)21-22-42-29-19-17-27(18-20-29)32(24-34(39)41-2)36-31-16-10-9-15-30(31)35(40)28-13-7-4-8-14-28/h3-20,23,32,36H,21-22,24H2,1-2H3
InChIKeyDPFKBUVAEULNKX-UHFFFAOYSA-N
XLogP6.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate (CID 70229713) is methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate is COC(=O)CC(Nc1ccccc1C(=O)c1ccccc1)c1ccc(OCCn2nc(-c3ccccc3)cc2C)cc1.
What is the InChIKey of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is DPFKBUVAEULNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4/c1-25-23-33(26-11-5-3-6-12-26)37-38(25)21-22-42-29-19-17-27(18-20-29)32(24-34(39)41-2)36-31-16-10-9-15-30(31)35(40)28-13-7-4-8-14-28/h3-20,23,32,36H,21-22,24H2,1-2H3.
What are the key properties of methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate?
methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 559.67 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenylpyrazol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 70229713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).