[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate

C26H35NO4 — CID 5140283

IUPAC[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(CCCC)=NO)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-3-5-7-8-9-10-20-30-23-16-14-22(15-17-23)26(28)31-24-18-12-21(13-19-24)25(27-29)11-6-4-2/h12-19,29H,3-11,20H2,1-2H3
InChIKeyCHYHMZBUHUCALD-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.01
Rot. Bonds14

About [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate

[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate (PubChem CID 5140283) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate
PubChem CID5140283
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(CCCC)=NO)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-3-5-7-8-9-10-20-30-23-16-14-22(15-17-23)26(28)31-24-18-12-21(13-19-24)25(27-29)11-6-4-2/h12-19,29H,3-11,20H2,1-2H3
InChIKeyCHYHMZBUHUCALD-UHFFFAOYSA-N
XLogP7.01
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.01
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

N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
CID 3094830
(NE)-N-[(10E)-1,10-bis(4-hexoxyphenyl)-10-hydroxyiminodecylidene]hydroxylamine
CID 5362368
(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-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-octoxybenzoate
CID 43835949
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl] 4-pentoxybenzoate
CID 177411555

Frequently Asked Questions

What is the IUPAC name of [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate?
The IUPAC name of [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate (CID 5140283) is [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate?
The canonical SMILES for [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(CCCC)=NO)cc2)cc1.
What is the InChIKey of [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate?
The InChIKey is CHYHMZBUHUCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-3-5-7-8-9-10-20-30-23-16-14-22(15-17-23)26(28)31-24-18-12-21(13-19-24)25(27-29)11-6-4-2/h12-19,29H,3-11,20H2,1-2H3.
What are the key properties of [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate?
[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate has a molecular weight of 425.57 g/mol, XLogP of 7.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate is sourced from PubChem (CID 5140283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).