[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate

C23H29FN2O3 — CID 20872759

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate
SMILESCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O3/c1-2-3-4-5-6-7-8-17-28-22-15-13-21(14-16-22)26-23(27)29-25-18-19-9-11-20(24)12-10-19/h9-16,18H,2-8,17H2,1H3,(H,26,27)/b25-18+
InChIKeyPZOAKWJCIFLPPI-XIEYBQDHSA-N
MW400.49 g/mol
LogP6.54
Rot. Bonds12

About [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate

[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate (PubChem CID 20872759) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate
PubChem CID20872759
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate
SMILESCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O3/c1-2-3-4-5-6-7-8-17-28-22-15-13-21(14-16-22)26-23(27)29-25-18-19-9-11-20(24)12-10-19/h9-16,18H,2-8,17H2,1H3,(H,26,27)/b25-18+
InChIKeyPZOAKWJCIFLPPI-XIEYBQDHSA-N
XLogP6.54
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate (CID 20872759) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate is CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate?
The InChIKey is PZOAKWJCIFLPPI-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-2-3-4-5-6-7-8-17-28-22-15-13-21(14-16-22)26-23(27)29-25-18-19-9-11-20(24)12-10-19/h9-16,18H,2-8,17H2,1H3,(H,26,27)/b25-18+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate has a molecular weight of 400.49 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-fluorophenyl)methylideneamino] N-(4-nonoxyphenyl)carbamate is sourced from PubChem (CID 20872759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).