4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C34H40N6O — CID 10187473

IUPAC4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(CCC)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H40N6O/c1-6-8-14-27-23-40(31-26(12-7-2)13-11-17-30(31)34(3,4)5)33(41)39(27)22-24-18-20-25(21-19-24)28-15-9-10-16-29(28)32-35-37-38-36-32/h9-11,13,15-21,23H,6-8,12,14,22H2,1-5H3,(H,35,36,37,38)
InChIKeyBBDRKQHGEFVNQP-UHFFFAOYSA-N
MW548.74 g/mol
LogP7.13
Rot. Bonds10

About 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 10187473) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID10187473
Molecular FormulaC34H40N6O
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Name4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(CCC)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H40N6O/c1-6-8-14-27-23-40(31-26(12-7-2)13-11-17-30(31)34(3,4)5)33(41)39(27)22-24-18-20-25(21-19-24)28-15-9-10-16-29(28)32-35-37-38-36-32/h9-11,13,15-21,23H,6-8,12,14,22H2,1-5H3,(H,35,36,37,38)
InChIKeyBBDRKQHGEFVNQP-UHFFFAOYSA-N
XLogP7.13
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-butyl-1-(2-tert-butyl-6-methoxyphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10280310
1-(2-tert-butyl-6-fluorophenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566817
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54490228
4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54528619
4-butyl-1-(2-tert-butyl-6-methylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54458184
4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10119108
4-butyl-1-(2-tert-butyl-6-fluorophenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54491857
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10142273
1-(2-hydroxyphenyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566902
1-(2-tert-butyl-6-methylphenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54466227

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 10187473) is 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(CCC)cccc2C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is BBDRKQHGEFVNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O/c1-6-8-14-27-23-40(31-26(12-7-2)13-11-17-30(31)34(3,4)5)33(41)39(27)22-24-18-20-25(21-19-24)28-15-9-10-16-29(28)32-35-37-38-36-32/h9-11,13,15-21,23H,6-8,12,14,22H2,1-5H3,(H,35,36,37,38).
What are the key properties of 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 548.74 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 10187473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).