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

C17H17FN2O3 — CID 20872765

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate
SMILESCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-2-11-22-16-9-7-15(8-10-16)20-17(21)23-19-12-13-3-5-14(18)6-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b19-12+
InChIKeyKMBCOEXQZPCFIB-XDHOZWIPSA-N
MW316.33 g/mol
LogP4.20
Rot. Bonds6

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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate (PubChem CID 20872765) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate
PubChem CID20872765
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate
SMILESCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O3/c1-2-11-22-16-9-7-15(8-10-16)20-17(21)23-19-12-13-3-5-14(18)6-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b19-12+
InChIKeyKMBCOEXQZPCFIB-XDHOZWIPSA-N
XLogP4.20
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate (CID 20872765) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate is CCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate?
The InChIKey is KMBCOEXQZPCFIB-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-2-11-22-16-9-7-15(8-10-16)20-17(21)23-19-12-13-3-5-14(18)6-4-13/h3-10,12H,2,11H2,1H3,(H,20,21)/b19-12+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-propoxyphenyl)carbamate has a molecular weight of 316.33 g/mol, XLogP of 4.20, 6 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-propoxyphenyl)carbamate is sourced from PubChem (CID 20872765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).