4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

C26H34N2O4 — CID 108546982

IUPAC4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C26H34N2O4/c1-26(2,3)21-10-12-23(13-11-21)32-18-5-9-24(30)27-14-6-15-28(17-16-27)25(31)20-7-4-8-22(29)19-20/h4,7-8,10-13,19,29H,5-6,9,14-18H2,1-3H3
InChIKeyZMSMHISPZDBFCL-UHFFFAOYSA-N
MW438.57 g/mol
LogP4.22
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108546982) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108546982
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cccc(O)c3)CC2)cc1
InChIInChI=1S/C26H34N2O4/c1-26(2,3)21-10-12-23(13-11-21)32-18-5-9-24(30)27-14-6-15-28(17-16-27)25(31)20-7-4-8-22(29)19-20/h4,7-8,10-13,19,29H,5-6,9,14-18H2,1-3H3
InChIKeyZMSMHISPZDBFCL-UHFFFAOYSA-N
XLogP4.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]butan-1-one
CID 108536225
1-[4-[4-(4-tert-butylphenoxy)butanoyl]-1,4-diazepan-1-yl]pentan-1-one
CID 108546968
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
4-(4-tert-butylphenoxy)-1-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546967
1-[4-[4-(4-tert-butylphenoxy)butanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536229
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
4-(4-tert-butylphenoxy)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]butan-1-one
CID 108569080
4-(3-fluorophenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 55941073
4-(4-tert-butylphenoxy)-1-(4-methyl-1,4-diazepan-4-ium-1-yl)butan-1-one
CID 9118292

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108546982) is 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is CC(C)(C)c1ccc(OCCCC(=O)N2CCCN(C(=O)c3cccc(O)c3)CC2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is ZMSMHISPZDBFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26(2,3)21-10-12-23(13-11-21)32-18-5-9-24(30)27-14-6-15-28(17-16-27)25(31)20-7-4-8-22(29)19-20/h4,7-8,10-13,19,29H,5-6,9,14-18H2,1-3H3.
What are the key properties of 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 438.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108546982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).