tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate

C33H33BrN2O4 — CID 19789865

IUPACtert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate
SMILESCCc1n[nH]c(COCc2ccccc2)c1Cc1ccc2oc(-c3ccccc3C(=O)OC(C)(C)C)c(Br)c2c1
InChIInChI=1S/C33H33BrN2O4/c1-5-27-25(28(36-35-27)20-38-19-21-11-7-6-8-12-21)17-22-15-16-29-26(18-22)30(34)31(39-29)23-13-9-10-14-24(23)32(37)40-33(2,3)4/h6-16,18H,5,17,19-20H2,1-4H3,(H,35,36)
InChIKeyKYIXVKGVMORROQ-UHFFFAOYSA-N
MW601.54 g/mol
LogP8.41
Rot. Bonds9

About tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate

tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate (PubChem CID 19789865) has the molecular formula C33H33BrN2O4 and a molecular weight of 601.54 g/mol. Its IUPAC name is tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate
PubChem CID19789865
Molecular FormulaC33H33BrN2O4
Molecular Weight601.54 g/mol
Exact Mass600.16
IUPAC Nametert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate
SMILESCCc1n[nH]c(COCc2ccccc2)c1Cc1ccc2oc(-c3ccccc3C(=O)OC(C)(C)C)c(Br)c2c1
InChIInChI=1S/C33H33BrN2O4/c1-5-27-25(28(36-35-27)20-38-19-21-11-7-6-8-12-21)17-22-15-16-29-26(18-22)30(34)31(39-29)23-13-9-10-14-24(23)32(37)40-33(2,3)4/h6-16,18H,5,17,19-20H2,1-4H3,(H,35,36)
InChIKeyKYIXVKGVMORROQ-UHFFFAOYSA-N
XLogP8.41
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate?
The IUPAC name of tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate (CID 19789865) is tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate.
What is the SMILES notation for tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate?
The canonical SMILES for tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate is CCc1n[nH]c(COCc2ccccc2)c1Cc1ccc2oc(-c3ccccc3C(=O)OC(C)(C)C)c(Br)c2c1.
What is the InChIKey of tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate?
The InChIKey is KYIXVKGVMORROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrN2O4/c1-5-27-25(28(36-35-27)20-38-19-21-11-7-6-8-12-21)17-22-15-16-29-26(18-22)30(34)31(39-29)23-13-9-10-14-24(23)32(37)40-33(2,3)4/h6-16,18H,5,17,19-20H2,1-4H3,(H,35,36).
What are the key properties of tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate?
tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate has a molecular weight of 601.54 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-bromo-5-[[3-ethyl-5-(phenylmethoxymethyl)-1H-pyrazol-4-yl]methyl]-1-benzofuran-2-yl]benzoate is sourced from PubChem (CID 19789865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).