4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

C22H25ClN2O5 — CID 108547059

IUPAC4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C22H25ClN2O5/c23-19-5-1-2-6-20(19)30-12-3-7-21(28)24-8-4-9-25(11-10-24)22(29)16-13-17(26)15-18(27)14-16/h1-2,5-6,13-15,26-27H,3-4,7-12H2
InChIKeyCPYHNHITLHJVFV-UHFFFAOYSA-N
MW432.90 g/mol
LogP3.28
Rot. Bonds6

About 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108547059) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108547059
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C22H25ClN2O5/c23-19-5-1-2-6-20(19)30-12-3-7-21(28)24-8-4-9-25(11-10-24)22(29)16-13-17(26)15-18(27)14-16/h1-2,5-6,13-15,26-27H,3-4,7-12H2
InChIKeyCPYHNHITLHJVFV-UHFFFAOYSA-N
XLogP3.28
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 108536264
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
2-methylpropyl 4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepane-1-carboxylate
CID 60619102
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 108547664
[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929561
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108547059) is 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is O=C(CCCOc1ccccc1Cl)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is CPYHNHITLHJVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5/c23-19-5-1-2-6-20(19)30-12-3-7-21(28)24-8-4-9-25(11-10-24)22(29)16-13-17(26)15-18(27)14-16/h1-2,5-6,13-15,26-27H,3-4,7-12H2.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 432.90 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108547059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).