4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C30H31ClN6O — CID 10119108

IUPAC4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(Cl)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H31ClN6O/c1-4-5-9-23-19-37(28-24(20(2)3)12-8-13-27(28)31)30(38)36(23)18-21-14-16-22(17-15-21)25-10-6-7-11-26(25)29-32-34-35-33-29/h6-8,10-17,19-20H,4-5,9,18H2,1-3H3,(H,32,33,34,35)
InChIKeyMILYKFIJKOKZGV-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.65
Rot. Bonds9

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

4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 10119108) has the molecular formula C30H31ClN6O and a molecular weight of 527.07 g/mol. Its IUPAC name is 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID10119108
Molecular FormulaC30H31ClN6O
Molecular Weight527.07 g/mol
Exact Mass526.22
IUPAC Name4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(Cl)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H31ClN6O/c1-4-5-9-23-19-37(28-24(20(2)3)12-8-13-27(28)31)30(38)36(23)18-21-14-16-22(17-15-21)25-10-6-7-11-26(25)29-32-34-35-33-29/h6-8,10-17,19-20H,4-5,9,18H2,1-3H3,(H,32,33,34,35)
InChIKeyMILYKFIJKOKZGV-UHFFFAOYSA-N
XLogP6.65
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-methoxy-6-propan-2-ylphenyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566803
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
1-(2-methoxy-6-propan-2-ylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566840
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-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54246670
4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54357500
4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10187473
4-butyl-1-(1-cyclopropylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 67754920
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-bromo-6-propan-2-ylphenyl)-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 70279263

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 10119108) is 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(Cl)cccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is MILYKFIJKOKZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O/c1-4-5-9-23-19-37(28-24(20(2)3)12-8-13-27(28)31)30(38)36(23)18-21-14-16-22(17-15-21)25-10-6-7-11-26(25)29-32-34-35-33-29/h6-8,10-17,19-20H,4-5,9,18H2,1-3H3,(H,32,33,34,35).
What are the key properties of 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 527.07 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 10119108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).