[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate

C20H23NO4 — CID 177411555

IUPAC[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-4-5-14-24-18-10-8-17(9-11-18)20(22)25-19-12-6-16(7-13-19)15(2)21-23/h6-13,23H,3-5,14H2,1-2H3/b21-15+
InChIKeyHPVQAJCLKHZQMY-RCCKNPSSSA-N
MW341.41 g/mol
LogP4.67
Rot. Bonds8

About [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate

[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate (PubChem CID 177411555) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate
PubChem CID177411555
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-3-4-5-14-24-18-10-8-17(9-11-18)20(22)25-19-12-6-16(7-13-19)15(2)21-23/h6-13,23H,3-5,14H2,1-2H3/b21-15+
InChIKeyHPVQAJCLKHZQMY-RCCKNPSSSA-N
XLogP4.67
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate
CID 43835949
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-pentoxybenzoyl)phenyl] 4-pentoxybenzoate
CID 21133479

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate (CID 177411555) is [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1.
What is the InChIKey of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate?
The InChIKey is HPVQAJCLKHZQMY-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-4-5-14-24-18-10-8-17(9-11-18)20(22)25-19-12-6-16(7-13-19)15(2)21-23/h6-13,23H,3-5,14H2,1-2H3/b21-15+.
What are the key properties of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate?
[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate has a molecular weight of 341.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 177411555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).