4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

C22H26N2O6 — CID 108545712

IUPAC4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H26N2O6/c25-18-14-16(15-19(26)21(18)28)22(29)24-10-5-9-23(11-12-24)20(27)8-4-13-30-17-6-2-1-3-7-17/h1-3,6-7,14-15,25-26,28H,4-5,8-13H2
InChIKeyFHULRWFMBBNYGU-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.34
Rot. Bonds6

About 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one

4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 108545712) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID108545712
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H26N2O6/c25-18-14-16(15-19(26)21(18)28)22(29)24-10-5-9-23(11-12-24)20(27)8-4-13-30-17-6-2-1-3-7-17/h1-3,6-7,14-15,25-26,28H,4-5,8-13H2
InChIKeyFHULRWFMBBNYGU-UHFFFAOYSA-N
XLogP2.34
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108547017
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
CID 108553607
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 110814012

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one (CID 108545712) is 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is FHULRWFMBBNYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c25-18-14-16(15-19(26)21(18)28)22(29)24-10-5-9-23(11-12-24)20(27)8-4-13-30-17-6-2-1-3-7-17/h1-3,6-7,14-15,25-26,28H,4-5,8-13H2.
What are the key properties of 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one?
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 414.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 108545712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).