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

C24H31FN2O3 — CID 20872753

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3/c1-2-3-4-5-6-7-8-9-18-29-23-16-14-22(15-17-23)27-24(28)30-26-19-20-10-12-21(25)13-11-20/h10-17,19H,2-9,18H2,1H3,(H,27,28)/b26-19+
InChIKeyXPHSYXBWDXNBSX-LGUFXXKBSA-N
MW414.52 g/mol
LogP6.93
Rot. Bonds13

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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate (PubChem CID 20872753) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate
PubChem CID20872753
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate
SMILESCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C24H31FN2O3/c1-2-3-4-5-6-7-8-9-18-29-23-16-14-22(15-17-23)27-24(28)30-26-19-20-10-12-21(25)13-11-20/h10-17,19H,2-9,18H2,1H3,(H,27,28)/b26-19+
InChIKeyXPHSYXBWDXNBSX-LGUFXXKBSA-N
XLogP6.93
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.52
LogP ≤ 56.93
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-decoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate (CID 20872753) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate is CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate?
The InChIKey is XPHSYXBWDXNBSX-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-2-3-4-5-6-7-8-9-18-29-23-16-14-22(15-17-23)27-24(28)30-26-19-20-10-12-21(25)13-11-20/h10-17,19H,2-9,18H2,1H3,(H,27,28)/b26-19+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-decoxyphenyl)carbamate has a molecular weight of 414.52 g/mol, XLogP of 6.93, 13 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-decoxyphenyl)carbamate is sourced from PubChem (CID 20872753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).