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

C23H29NO4 — CID 43835949

IUPAC[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-17-27-21-13-11-20(12-14-21)23(25)28-22-15-9-19(10-16-22)18(2)24-26/h9-16,26H,3-8,17H2,1-2H3/b24-18+
InChIKeyFAMKDYMGLREJOA-HKOYGPOVSA-N
MW383.49 g/mol
LogP5.84
Rot. Bonds11

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

[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate (PubChem CID 43835949) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate
PubChem CID43835949
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-17-27-21-13-11-20(12-14-21)23(25)28-22-15-9-19(10-16-22)18(2)24-26/h9-16,26H,3-8,17H2,1-2H3/b24-18+
InChIKeyFAMKDYMGLREJOA-HKOYGPOVSA-N
XLogP5.84
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.84
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-pentoxybenzoate
CID 177411555
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(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-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate?
The IUPAC name of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate (CID 43835949) is [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(/C(C)=N/O)cc2)cc1.
What is the InChIKey of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate?
The InChIKey is FAMKDYMGLREJOA-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-6-7-8-17-27-21-13-11-20(12-14-21)23(25)28-22-15-9-19(10-16-22)18(2)24-26/h9-16,26H,3-8,17H2,1-2H3/b24-18+.
What are the key properties of [4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate?
[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate has a molecular weight of 383.49 g/mol, XLogP of 5.84, 11 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-octoxybenzoate is sourced from PubChem (CID 43835949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).