ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate

C15H17ClFNO3 — CID 166715686

IUPACethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
SMILESC=C/C=C(/OCc1ccc(Cl)cc1F)N(C)C(=O)OCC
InChIInChI=1S/C15H17ClFNO3/c1-4-6-14(18(3)15(19)20-5-2)21-10-11-7-8-12(16)9-13(11)17/h4,6-9H,1,5,10H2,2-3H3/b14-6+
InChIKeyBVMRTJMRYVKCOY-MKMNVTDBSA-N
MW313.76 g/mol
LogP4.11
Rot. Bonds6

About ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate

ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate (PubChem CID 166715686) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
PubChem CID166715686
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Nameethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
SMILESC=C/C=C(/OCc1ccc(Cl)cc1F)N(C)C(=O)OCC
InChIInChI=1S/C15H17ClFNO3/c1-4-6-14(18(3)15(19)20-5-2)21-10-11-7-8-12(16)9-13(11)17/h4,6-9H,1,5,10H2,2-3H3/b14-6+
InChIKeyBVMRTJMRYVKCOY-MKMNVTDBSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.11
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

(4-Chlorophenyl)methyl dimethylcarbamate
CID 12963457
[1-(4-chlorophenyl)-2,2-difluoroethenyl] N,N-diethylcarbamate
CID 85776867
(4-chlorophenyl)methyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54019095
(3-chlorophenyl)methyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54218937
(2-chlorophenyl)methyl N-[carbonofluoridoyl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54329374
(4-Chloro-3-fluorophenyl)methyl piperidine-1-carboxylate
CID 118164763
methyl N-[(1E)-1-[(2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate
CID 129036121
(4-Chloro-2-fluorophenyl)methyl carbamate
CID 130018424
(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate
CID 143845582
(4-Chloro-3-fluorophenyl)methyl carbamate
CID 150534428
(4-Chloro-2-fluorophenyl)methyl piperidine-1-carboxylate
CID 154246596
(4-Chloro-2-fluorophenyl)methyl pyrrolidine-1-carboxylate
CID 154343076

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate (CID 166715686) is ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate is C=C/C=C(/OCc1ccc(Cl)cc1F)N(C)C(=O)OCC.
What is the InChIKey of ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
The InChIKey is BVMRTJMRYVKCOY-MKMNVTDBSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-4-6-14(18(3)15(19)20-5-2)21-10-11-7-8-12(16)9-13(11)17/h4,6-9H,1,5,10H2,2-3H3/b14-6+.
What are the key properties of ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate?
ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate has a molecular weight of 313.76 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1E)-1-[(4-chloro-2-fluorophenyl)methoxy]buta-1,3-dienyl]-N-methylcarbamate is sourced from PubChem (CID 166715686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).