5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate

C17H20ClFO4 — CID 91706713

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFO4/c1-2-3-4-5-12-22-15(20)10-7-11-16(21)23-17-13(18)8-6-9-14(17)19/h4-6,8-9H,2-3,7,10-12H2,1H3/b5-4+
InChIKeyPINKIMXPDGQLMY-SNAWJCMRSA-N
MW342.79 g/mol
LogP4.45
Rot. Bonds9

About 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate (PubChem CID 91706713) has the molecular formula C17H20ClFO4 and a molecular weight of 342.79 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
PubChem CID91706713
Molecular FormulaC17H20ClFO4
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
SMILESCCC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C17H20ClFO4/c1-2-3-4-5-12-22-15(20)10-7-11-16(21)23-17-13(18)8-6-9-14(17)19/h4-6,8-9H,2-3,7,10-12H2,1H3/b5-4+
InChIKeyPINKIMXPDGQLMY-SNAWJCMRSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
1-O-[(Z)-hex-2-enyl] 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91698255
bis[(E)-hex-2-enyl] pentanedioate
CID 91707138
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate (CID 91706713) is 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate is CCC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
The InChIKey is PINKIMXPDGQLMY-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H20ClFO4/c1-2-3-4-5-12-22-15(20)10-7-11-16(21)23-17-13(18)8-6-9-14(17)19/h4-6,8-9H,2-3,7,10-12H2,1H3/b5-4+.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate has a molecular weight of 342.79 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate is sourced from PubChem (CID 91706713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).