methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate

C16H18ClFO4 — CID 88602873

IUPACmethyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(/C(F)=C/CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H18ClFO4/c1-20-15(19)16(11-22-16)14(18)5-3-2-4-10-21-13-8-6-12(17)7-9-13/h5-9H,2-4,10-11H2,1H3/b14-5-
InChIKeyDICRHAWOTQYRAV-RZNTYIFUSA-N
MW328.77 g/mol
LogP3.68
Rot. Bonds8

About methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate

methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate (PubChem CID 88602873) has the molecular formula C16H18ClFO4 and a molecular weight of 328.77 g/mol. Its IUPAC name is methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
PubChem CID88602873
Molecular FormulaC16H18ClFO4
Molecular Weight328.77 g/mol
Exact Mass328.09
IUPAC Namemethyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(/C(F)=C/CCCCOc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H18ClFO4/c1-20-15(19)16(11-22-16)14(18)5-3-2-4-10-21-13-8-6-12(17)7-9-13/h5-9H,2-4,10-11H2,1H3/b14-5-
InChIKeyDICRHAWOTQYRAV-RZNTYIFUSA-N
XLogP3.68
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
CID 22367662
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
butyl 2-[2-(4-chlorophenoxy)ethyl]oxirane-2-carboxylate
CID 54257630
2-[5-(4-chlorophenoxy)-1-fluoropentyl]oxirane-2-carboxylic acid
CID 14348908
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
5-(4-chlorophenoxy)-N-(2-oxo-1,3-oxazolidin-3-yl)pentanamide
CID 162648849
1-chloro-4-[(E)-12-chloro-12,12-difluorododec-10-enoxy]benzene
CID 19915353
[6-(4-chlorophenoxy)-1,1-difluorohex-1-en-3-yl] acetate
CID 171617217
5-(4-chlorophenoxy)pentanoate
CID 7037411
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
5-(4-chlorophenoxy)-N-methylpentan-1-amine
CID 62454431
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate?
The IUPAC name of methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate (CID 88602873) is methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate is COC(=O)C1(/C(F)=C/CCCCOc2ccc(Cl)cc2)CO1.
What is the InChIKey of methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate?
The InChIKey is DICRHAWOTQYRAV-RZNTYIFUSA-N. The full InChI is InChI=1S/C16H18ClFO4/c1-20-15(19)16(11-22-16)14(18)5-3-2-4-10-21-13-8-6-12(17)7-9-13/h5-9H,2-4,10-11H2,1H3/b14-5-.
What are the key properties of methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate?
methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate has a molecular weight of 328.77 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-6-(4-chlorophenoxy)-1-fluorohex-1-enyl]oxirane-2-carboxylate is sourced from PubChem (CID 88602873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).