1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate

C16H21FO4 — CID 91732015

IUPAC1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
SMILESCC(C)CC(C)OC(=O)CCC(=O)Oc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-11(2)10-12(3)20-15(18)8-9-16(19)21-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBARJDHRZMNVNIO-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.49
Rot. Bonds7

About 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate

1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate (PubChem CID 91732015) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
PubChem CID91732015
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
SMILESCC(C)CC(C)OC(=O)CCC(=O)Oc1ccccc1F
InChIInChI=1S/C16H21FO4/c1-11(2)10-12(3)20-15(18)8-9-16(19)21-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3
InChIKeyBARJDHRZMNVNIO-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
bis(2-fluorophenyl) hexanedioate
CID 91704928
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018
1-O-(3,7-dimethyloctyl) 5-O-(2-fluorophenyl) pentanedioate
CID 91706584
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate (CID 91732015) is 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate is CC(C)CC(C)OC(=O)CCC(=O)Oc1ccccc1F.
What is the InChIKey of 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate?
The InChIKey is BARJDHRZMNVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-11(2)10-12(3)20-15(18)8-9-16(19)21-14-7-5-4-6-13(14)17/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate?
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate has a molecular weight of 296.34 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate is sourced from PubChem (CID 91732015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).