tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate

C36H41N3O3 — CID 142629701

IUPACtert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1cccc(NC(=O)C2CC2)c1Cc1nccn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H41N3O3/c1-5-6-10-26-11-9-14-32(38-34(40)28-19-20-28)31(26)23-33-37-21-22-39(33)24-25-15-17-27(18-16-25)29-12-7-8-13-30(29)35(41)42-36(2,3)4/h7-9,11-18,21-22,28H,5-6,10,19-20,23-24H2,1-4H3,(H,38,40)
InChIKeyUDNIHTOZDWIZKV-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.84
Rot. Bonds11

About tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 142629701) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID142629701
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Nametert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1cccc(NC(=O)C2CC2)c1Cc1nccn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H41N3O3/c1-5-6-10-26-11-9-14-32(38-34(40)28-19-20-28)31(26)23-33-37-21-22-39(33)24-25-15-17-27(18-16-25)29-12-7-8-13-30(29)35(41)42-36(2,3)4/h7-9,11-18,21-22,28H,5-6,10,19-20,23-24H2,1-4H3,(H,38,40)
InChIKeyUDNIHTOZDWIZKV-UHFFFAOYSA-N
XLogP7.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate (CID 142629701) is tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1cccc(NC(=O)C2CC2)c1Cc1nccn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is UDNIHTOZDWIZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O3/c1-5-6-10-26-11-9-14-32(38-34(40)28-19-20-28)31(26)23-33-37-21-22-39(33)24-25-15-17-27(18-16-25)29-12-7-8-13-30(29)35(41)42-36(2,3)4/h7-9,11-18,21-22,28H,5-6,10,19-20,23-24H2,1-4H3,(H,38,40).
What are the key properties of tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 563.74 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 142629701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).