[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

C39H36N2O4 — CID 3379139

IUPAC[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C39H36N2O4/c1-39(2,3)33-19-21-34(22-20-33)44-25-27-13-15-30(16-14-27)38(43)45-26-37(42)41-36(29-10-5-4-6-11-29)24-35(40-41)32-18-17-28-9-7-8-12-31(28)23-32/h4-23,36H,24-26H2,1-3H3
InChIKeySEECHGJKRKSLCZ-UHFFFAOYSA-N
MW596.73 g/mol
LogP8.25
Rot. Bonds8

About [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate

[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (PubChem CID 3379139) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
PubChem CID3379139
Molecular FormulaC39H36N2O4
Molecular Weight596.73 g/mol
Exact Mass596.27
IUPAC Name[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate
SMILESCC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C39H36N2O4/c1-39(2,3)33-19-21-34(22-20-33)44-25-27-13-15-30(16-14-27)38(43)45-26-37(42)41-36(29-10-5-4-6-11-29)24-35(40-41)32-18-17-28-9-7-8-12-31(28)23-32/h4-23,36H,24-26H2,1-3H3
InChIKeySEECHGJKRKSLCZ-UHFFFAOYSA-N
XLogP8.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The IUPAC name of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate (CID 3379139) is [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The canonical SMILES for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(=O)N3N=C(c4ccc5ccccc5c4)CC3c3ccccc3)cc2)cc1.
What is the InChIKey of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
The InChIKey is SEECHGJKRKSLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O4/c1-39(2,3)33-19-21-34(22-20-33)44-25-27-13-15-30(16-14-27)38(43)45-26-37(42)41-36(29-10-5-4-6-11-29)24-35(40-41)32-18-17-28-9-7-8-12-31(28)23-32/h4-23,36H,24-26H2,1-3H3.
What are the key properties of [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate?
[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate has a molecular weight of 596.73 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-[(4-tert-butylphenoxy)methyl]benzoate is sourced from PubChem (CID 3379139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).