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

C16H18ClFO4 — CID 91706459

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFO4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-16-12(17)7-5-8-13(16)18/h3-5,7-8H,2,6,9-11H2,1H3/b4-3+
InChIKeyATGPHVMBHHULIY-ONEGZZNKSA-N
MW328.77 g/mol
LogP4.06
Rot. Bonds8

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

5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate (PubChem CID 91706459) has the molecular formula C16H18ClFO4 and a molecular weight of 328.77 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
PubChem CID91706459
Molecular FormulaC16H18ClFO4
Molecular Weight328.77 g/mol
Exact Mass328.09
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl
InChIInChI=1S/C16H18ClFO4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-16-12(17)7-5-8-13(16)18/h3-5,7-8H,2,6,9-11H2,1H3/b4-3+
InChIKeyATGPHVMBHHULIY-ONEGZZNKSA-N
XLogP4.06
TPSA52.60 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 ≤ 54.06
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)-hex-2-enyl] pentanedioate
CID 91706713
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-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
bis[(E)-pent-2-enyl] pentanedioate
CID 91706483
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
bis(2,6-dichlorophenyl) heptanedioate
CID 91712714
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate (CID 91706459) is 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate is CC/C=C/COC(=O)CCCC(=O)Oc1c(F)cccc1Cl.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
The InChIKey is ATGPHVMBHHULIY-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H18ClFO4/c1-2-3-4-11-21-14(19)9-6-10-15(20)22-16-12(17)7-5-8-13(16)18/h3-5,7-8H,2,6,9-11H2,1H3/b4-3+.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate has a molecular weight of 328.77 g/mol, XLogP of 4.06, 8 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)-pent-2-enyl] pentanedioate is sourced from PubChem (CID 91706459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).