N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide

C22H24N2O5 — CID 70690334

IUPACN-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide
SMILESC#Cc1cccc(NC(=O)c2cc(OCCCCCCC(=O)NO)ccc2O)c1
InChIInChI=1S/C22H24N2O5/c1-2-16-8-7-9-17(14-16)23-22(27)19-15-18(11-12-20(19)25)29-13-6-4-3-5-10-21(26)24-28/h1,7-9,11-12,14-15,25,28H,3-6,10,13H2,(H,23,27)(H,24,26)
InChIKeyISLKJNNRZPTFNN-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.46
Rot. Bonds10

About N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide

N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide (PubChem CID 70690334) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide
PubChem CID70690334
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide
SMILESC#Cc1cccc(NC(=O)c2cc(OCCCCCCC(=O)NO)ccc2O)c1
InChIInChI=1S/C22H24N2O5/c1-2-16-8-7-9-17(14-16)23-22(27)19-15-18(11-12-20(19)25)29-13-6-4-3-5-10-21(26)24-28/h1,7-9,11-12,14-15,25,28H,3-6,10,13H2,(H,23,27)(H,24,26)
InChIKeyISLKJNNRZPTFNN-UHFFFAOYSA-N
XLogP3.46
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide?
The IUPAC name of N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide (CID 70690334) is N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide is C#Cc1cccc(NC(=O)c2cc(OCCCCCCC(=O)NO)ccc2O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide?
The InChIKey is ISLKJNNRZPTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-16-8-7-9-17(14-16)23-22(27)19-15-18(11-12-20(19)25)29-13-6-4-3-5-10-21(26)24-28/h1,7-9,11-12,14-15,25,28H,3-6,10,13H2,(H,23,27)(H,24,26).
What are the key properties of N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide?
N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide has a molecular weight of 396.44 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-hydroxy-5-[7-(hydroxyamino)-7-oxoheptoxy]benzamide is sourced from PubChem (CID 70690334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).