4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate

C16H19FO4 — CID 91698114

IUPAC4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)Oc1ccccc1F
InChIInChI=1S/C16H19FO4/c1-2-3-4-7-12-20-15(18)10-11-16(19)21-14-9-6-5-8-13(14)17/h3-6,8-9H,2,7,10-12H2,1H3/b4-3+
InChIKeyDPAKKWMXDQIUMX-ONEGZZNKSA-N
MW294.32 g/mol
LogP3.41
Rot. Bonds8

About 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate

4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate (PubChem CID 91698114) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate.

Molecular Properties

Compound Name4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
PubChem CID91698114
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)Oc1ccccc1F
InChIInChI=1S/C16H19FO4/c1-2-3-4-7-12-20-15(18)10-11-16(19)21-14-9-6-5-8-13(14)17/h3-6,8-9H,2,7,10-12H2,1H3/b4-3+
InChIKeyDPAKKWMXDQIUMX-ONEGZZNKSA-N
XLogP3.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate 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

1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-ethyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697922
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
5-O-(2-fluorophenyl) 1-O-(5-methoxy-3-methylpentyl) pentanedioate
CID 91705604
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The IUPAC name of 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate (CID 91698114) is 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate.
What is the SMILES notation for 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The canonical SMILES for 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate is CC/C=C/CCOC(=O)CCC(=O)Oc1ccccc1F.
What is the InChIKey of 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate?
The InChIKey is DPAKKWMXDQIUMX-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H19FO4/c1-2-3-4-7-12-20-15(18)10-11-16(19)21-14-9-6-5-8-13(14)17/h3-6,8-9H,2,7,10-12H2,1H3/b4-3+.
What are the key properties of 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate?
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate has a molecular weight of 294.32 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate is sourced from PubChem (CID 91698114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).