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

C26H35FN2O3 — CID 20872754

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C26H35FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-31-25-18-16-24(17-19-25)29-26(30)32-28-21-22-12-14-23(27)15-13-22/h12-19,21H,2-11,20H2,1H3,(H,29,30)/b28-21+
InChIKeyNZXWJBNMAOUGDC-SGWCAAJKSA-N
MW442.58 g/mol
LogP7.71
Rot. Bonds15

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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate (PubChem CID 20872754) has the molecular formula C26H35FN2O3 and a molecular weight of 442.58 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate
PubChem CID20872754
Molecular FormulaC26H35FN2O3
Molecular Weight442.58 g/mol
Exact Mass442.26
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate
SMILESCCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C26H35FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-31-25-18-16-24(17-19-25)29-26(30)32-28-21-22-12-14-23(27)15-13-22/h12-19,21H,2-11,20H2,1H3,(H,29,30)/b28-21+
InChIKeyNZXWJBNMAOUGDC-SGWCAAJKSA-N
XLogP7.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.71
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-dodecoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate (CID 20872754) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate is CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate?
The InChIKey is NZXWJBNMAOUGDC-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H35FN2O3/c1-2-3-4-5-6-7-8-9-10-11-20-31-25-18-16-24(17-19-25)29-26(30)32-28-21-22-12-14-23(27)15-13-22/h12-19,21H,2-11,20H2,1H3,(H,29,30)/b28-21+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-dodecoxyphenyl)carbamate has a molecular weight of 442.58 g/mol, XLogP of 7.71, 15 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-dodecoxyphenyl)carbamate is sourced from PubChem (CID 20872754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).