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

C22H27FN2O3 — CID 20872760

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O3/c1-2-3-4-5-6-7-16-27-21-14-12-20(13-15-21)25-22(26)28-24-17-18-8-10-19(23)11-9-18/h8-15,17H,2-7,16H2,1H3,(H,25,26)/b24-17+
InChIKeyPLJJEQKNYRYSNX-JJIBRWJFSA-N
MW386.47 g/mol
LogP6.15
Rot. Bonds11

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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate (PubChem CID 20872760) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate
PubChem CID20872760
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate
SMILESCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O3/c1-2-3-4-5-6-7-16-27-21-14-12-20(13-15-21)25-22(26)28-24-17-18-8-10-19(23)11-9-18/h8-15,17H,2-7,16H2,1H3,(H,25,26)/b24-17+
InChIKeyPLJJEQKNYRYSNX-JJIBRWJFSA-N
XLogP6.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.15
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-octoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate (CID 20872760) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate is CCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate?
The InChIKey is PLJJEQKNYRYSNX-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-2-3-4-5-6-7-16-27-21-14-12-20(13-15-21)25-22(26)28-24-17-18-8-10-19(23)11-9-18/h8-15,17H,2-7,16H2,1H3,(H,25,26)/b24-17+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-octoxyphenyl)carbamate has a molecular weight of 386.47 g/mol, XLogP of 6.15, 11 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-octoxyphenyl)carbamate is sourced from PubChem (CID 20872760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).