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

C21H25FN2O3 — CID 20872756

IUPAC[(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)24-21(25)27-23-16-17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3,(H,24,25)/b23-16+
InChIKeyYKBZVEVKCOCCFO-XQNSMLJCSA-N
MW372.44 g/mol
LogP5.76
Rot. Bonds10

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

[(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate (PubChem CID 20872756) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate.

Molecular Properties

Compound Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate
PubChem CID20872756
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name[(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate
SMILESCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H25FN2O3/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)24-21(25)27-23-16-17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3,(H,24,25)/b23-16+
InChIKeyYKBZVEVKCOCCFO-XQNSMLJCSA-N
XLogP5.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.44
LogP ≤ 55.76
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-heptoxyphenyl)carbamate?
The IUPAC name of [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate (CID 20872756) is [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate.
What is the SMILES notation for [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate?
The canonical SMILES for [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate is CCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate?
The InChIKey is YKBZVEVKCOCCFO-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-2-3-4-5-6-15-26-20-13-11-19(12-14-20)24-21(25)27-23-16-17-7-9-18(22)10-8-17/h7-14,16H,2-6,15H2,1H3,(H,24,25)/b23-16+.
What are the key properties of [(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate?
[(E)-(4-fluorophenyl)methylideneamino] N-(4-heptoxyphenyl)carbamate has a molecular weight of 372.44 g/mol, XLogP of 5.76, 10 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-heptoxyphenyl)carbamate is sourced from PubChem (CID 20872756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).