methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate

C22H23NO6 — CID 10046348

IUPACmethyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)Oc3ccc(C(=O)NO)cc3)CCCCC2)cc1
InChIInChI=1S/C22H23NO6/c1-28-20(25)16-5-9-17(10-6-16)22(13-3-2-4-14-22)21(26)29-18-11-7-15(8-12-18)19(24)23-27/h5-12,27H,2-4,13-14H2,1H3,(H,23,24)
InChIKeyGEZQPFMQWMVKNA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.40
Rot. Bonds5

About methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate

methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate (PubChem CID 10046348) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
PubChem CID10046348
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
SMILESCOC(=O)c1ccc(C2(C(=O)Oc3ccc(C(=O)NO)cc3)CCCCC2)cc1
InChIInChI=1S/C22H23NO6/c1-28-20(25)16-5-9-17(10-6-16)22(13-3-2-4-14-22)21(26)29-18-11-7-15(8-12-18)19(24)23-27/h5-12,27H,2-4,13-14H2,1H3,(H,23,24)
InChIKeyGEZQPFMQWMVKNA-UHFFFAOYSA-N
XLogP3.40
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate?
The IUPAC name of methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate (CID 10046348) is methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate?
The canonical SMILES for methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate is COC(=O)c1ccc(C2(C(=O)Oc3ccc(C(=O)NO)cc3)CCCCC2)cc1.
What is the InChIKey of methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate?
The InChIKey is GEZQPFMQWMVKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-28-20(25)16-5-9-17(10-6-16)22(13-3-2-4-14-22)21(26)29-18-11-7-15(8-12-18)19(24)23-27/h5-12,27H,2-4,13-14H2,1H3,(H,23,24).
What are the key properties of methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate?
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate has a molecular weight of 397.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate is sourced from PubChem (CID 10046348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).