methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate

C14H16FNO3 — CID 129036121

IUPACmethyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
SMILESC=C/C=C(/OCc1ccccc1F)N(C)C(=O)OC
InChIInChI=1S/C14H16FNO3/c1-4-7-13(16(2)14(17)18-3)19-10-11-8-5-6-9-12(11)15/h4-9H,1,10H2,2-3H3/b13-7+
InChIKeyDYTWTCBKBSHUNO-NTUHNPAUSA-N
MW265.28 g/mol
LogP3.07
Rot. Bonds5

About methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate

methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate (PubChem CID 129036121) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
PubChem CID129036121
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namemethyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
SMILESC=C/C=C(/OCc1ccccc1F)N(C)C(=O)OC
InChIInChI=1S/C14H16FNO3/c1-4-7-13(16(2)14(17)18-3)19-10-11-8-5-6-9-12(11)15/h4-9H,1,10H2,2-3H3/b13-7+
InChIKeyDYTWTCBKBSHUNO-NTUHNPAUSA-N
XLogP3.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 12963450
CID 12963450
CID 643471
CID 643471
CID 11074472
CID 11074472
CID 11458613
CID 11458613
CID 15637681
CID 15637681
CID 10931982
CID 10931982
CID 12010768
CID 12010768
CID 13279869
CID 13279869
CID 57241450
CID 57241450
CID 57253223
CID 57253223
CID 21679969
CID 21679969
CID 5384222
CID 5384222

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The IUPAC name of methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate (CID 129036121) is methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate is C=C/C=C(/OCc1ccccc1F)N(C)C(=O)OC.
What is the InChIKey of methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The InChIKey is DYTWTCBKBSHUNO-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-4-7-13(16(2)14(17)18-3)19-10-11-8-5-6-9-12(11)15/h4-9H,1,10H2,2-3H3/b13-7+.
What are the key properties of methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate has a molecular weight of 265.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate is sourced from PubChem (CID 129036121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).