[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate

C35H47ClN2O4 — CID 21319188

IUPAC[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1ccnc1
InChIInChI=1S/C35H47ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(39)41-26-35(2,3)33(40)34(38-25-24-37-27-38)42-31-22-18-29(19-23-31)28-16-20-30(36)21-17-28/h16-25,27,34H,4-15,26H2,1-3H3
InChIKeyCBJJVLVFPWFXQQ-UHFFFAOYSA-N
MW595.22 g/mol
LogP9.62
Rot. Bonds20

About [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate

[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate (PubChem CID 21319188) has the molecular formula C35H47ClN2O4 and a molecular weight of 595.22 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
PubChem CID21319188
Molecular FormulaC35H47ClN2O4
Molecular Weight595.22 g/mol
Exact Mass594.32
IUPAC Name[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1ccnc1
InChIInChI=1S/C35H47ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(39)41-26-35(2,3)33(40)34(38-25-24-37-27-38)42-31-22-18-29(19-23-31)28-16-20-30(36)21-17-28/h16-25,27,34H,4-15,26H2,1-3H3
InChIKeyCBJJVLVFPWFXQQ-UHFFFAOYSA-N
XLogP9.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.22
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
CID 23350041
ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
CID 54262414
4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
CID 20538649
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] decanoate
CID 57268926
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] tetradecanoate
CID 57050476
[4-(4-chlorophenoxy)-4-hydroxy-2,2-dimethyl-3-oxo-4-(1,2,4-triazol-1-yl)butyl] hexanoate
CID 57249772
4-(4-fluorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutanoic acid
CID 20538663
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
1-[1-(4-chlorophenoxy)butyl]imidazole
CID 70528757
(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-4-yl)butan-2-one
CID 679161
[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
CID 21320016

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate?
The IUPAC name of [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate (CID 21319188) is [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate.
What is the SMILES notation for [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate?
The canonical SMILES for [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OCC(C)(C)C(=O)C(Oc1ccc(-c2ccc(Cl)cc2)cc1)n1ccnc1.
What is the InChIKey of [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate?
The InChIKey is CBJJVLVFPWFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN2O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(39)41-26-35(2,3)33(40)34(38-25-24-37-27-38)42-31-22-18-29(19-23-31)28-16-20-30(36)21-17-28/h16-25,27,34H,4-15,26H2,1-3H3.
What are the key properties of [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate?
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate has a molecular weight of 595.22 g/mol, XLogP of 9.62, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate is sourced from PubChem (CID 21319188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).