2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

C23H28N2O6 — CID 108545473

IUPAC2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(O)cc2)CC1
InChIInChI=1S/C23H28N2O6/c1-16(30-20-8-4-18(26)5-9-20)22(28)24-12-3-13-25(15-14-24)23(29)17(2)31-21-10-6-19(27)7-11-21/h4-11,16-17,26-27H,3,12-15H2,1-2H3
InChIKeyMPDUAOSPBOULKX-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.39
Rot. Bonds6

About 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108545473) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID108545473
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(O)cc2)CC1
InChIInChI=1S/C23H28N2O6/c1-16(30-20-8-4-18(26)5-9-20)22(28)24-12-3-13-25(15-14-24)23(29)17(2)31-21-10-6-19(27)7-11-21/h4-11,16-17,26-27H,3,12-15H2,1-2H3
InChIKeyMPDUAOSPBOULKX-UHFFFAOYSA-N
XLogP2.39
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108545543
3-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543306
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108544168
2-(4-hydroxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 108568120
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534677
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108545500
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108545528

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 108545473) is 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccc(O)cc1)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(O)cc2)CC1.
What is the InChIKey of 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MPDUAOSPBOULKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-16(30-20-8-4-18(26)5-9-20)22(28)24-12-3-13-25(15-14-24)23(29)17(2)31-21-10-6-19(27)7-11-21/h4-11,16-17,26-27H,3,12-15H2,1-2H3.
What are the key properties of 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 428.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).