2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate

C22H25FN2O5 — CID 47741212

IUPAC2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c1
InChIInChI=1S/C22H25FN2O5/c1-28-13-14-30-21(27)25-19-4-2-3-18(15-19)24-20(26)22(9-11-29-12-10-22)16-5-7-17(23)8-6-16/h2-8,15H,9-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyGHECCVLRCBOLLH-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.71
Rot. Bonds7

About 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate

2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate (PubChem CID 47741212) has the molecular formula C22H25FN2O5 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate
PubChem CID47741212
Molecular FormulaC22H25FN2O5
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate
SMILESCOCCOC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c1
InChIInChI=1S/C22H25FN2O5/c1-28-13-14-30-21(27)25-19-4-2-3-18(15-19)24-20(26)22(9-11-29-12-10-22)16-5-7-17(23)8-6-16/h2-8,15H,9-14H2,1H3,(H,24,26)(H,25,27)
InChIKeyGHECCVLRCBOLLH-UHFFFAOYSA-N
XLogP3.71
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate?
The IUPAC name of 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate (CID 47741212) is 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate is COCCOC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c1.
What is the InChIKey of 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate?
The InChIKey is GHECCVLRCBOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5/c1-28-13-14-30-21(27)25-19-4-2-3-18(15-19)24-20(26)22(9-11-29-12-10-22)16-5-7-17(23)8-6-16/h2-8,15H,9-14H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate?
2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate has a molecular weight of 416.45 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 47741212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).