heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

C23H36N2O5 — CID 155516196

IUPACheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESCCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C23H36N2O5/c1-2-3-4-7-10-17-30-23(28)18-19-13-15-20(16-14-19)24-21(26)11-8-5-6-9-12-22(27)25-29/h13-16,29H,2-12,17-18H2,1H3,(H,24,26)(H,25,27)
InChIKeyMVOIFPZYAZYDFT-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.53
Rot. Bonds16

About heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate

heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (PubChem CID 155516196) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
PubChem CID155516196
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nameheptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
SMILESCCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIInChI=1S/C23H36N2O5/c1-2-3-4-7-10-17-30-23(28)18-19-13-15-20(16-14-19)24-21(26)11-8-5-6-9-12-22(27)25-29/h13-16,29H,2-12,17-18H2,1H3,(H,24,26)(H,25,27)
InChIKeyMVOIFPZYAZYDFT-UHFFFAOYSA-N
XLogP4.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
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'}

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Related Compounds

octyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711030
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate
CID 177438457
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]heptanamide
CID 114752772
heptyl 5-(4-chloroanilino)-5-oxopentanoate
CID 91707630
[2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750261
N-(4-heptylphenyl)heptanamide
CID 101077737
butyl 4-(decanoylamino)benzoate
CID 3404776
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
N-(4-decoxyphenyl)butanamide
CID 143303175

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The IUPAC name of heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate (CID 155516196) is heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate.
What is the SMILES notation for heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The canonical SMILES for heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is CCCCCCCOC(=O)Cc1ccc(NC(=O)CCCCCCC(=O)NO)cc1.
What is the InChIKey of heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
The InChIKey is MVOIFPZYAZYDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-2-3-4-7-10-17-30-23(28)18-19-13-15-20(16-14-19)24-21(26)11-8-5-6-9-12-22(27)25-29/h13-16,29H,2-12,17-18H2,1H3,(H,24,26)(H,25,27).
What are the key properties of heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate?
heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate has a molecular weight of 420.55 g/mol, XLogP of 4.53, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]acetate is sourced from PubChem (CID 155516196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).