1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate

C16H21FO4 — CID 91731978

IUPAC1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1ccccc1F)C(C)C
InChIInChI=1S/C16H21FO4/c1-4-13(11(2)3)20-15(18)9-10-16(19)21-14-8-6-5-7-12(14)17/h5-8,11,13H,4,9-10H2,1-3H3
InChIKeySTDDSRCVXXDFJL-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.49
Rot. Bonds7

About 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate

1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate (PubChem CID 91731978) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
PubChem CID91731978
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1ccccc1F)C(C)C
InChIInChI=1S/C16H21FO4/c1-4-13(11(2)3)20-15(18)9-10-16(19)21-14-8-6-5-7-12(14)17/h5-8,11,13H,4,9-10H2,1-3H3
InChIKeySTDDSRCVXXDFJL-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

4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
CID 91704635
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91732015
bis(2-fluorophenyl) hexanedioate
CID 91704928
1-O-(2-fluorophenyl) 5-O-hexan-2-yl pentanedioate
CID 91709017
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
4-O-(2-fluorophenyl) 1-O-[(E)-hex-3-enyl] butanedioate
CID 91698114
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate (CID 91731978) is 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate is CCC(OC(=O)CCC(=O)Oc1ccccc1F)C(C)C.
What is the InChIKey of 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate?
The InChIKey is STDDSRCVXXDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-4-13(11(2)3)20-15(18)9-10-16(19)21-14-8-6-5-7-12(14)17/h5-8,11,13H,4,9-10H2,1-3H3.
What are the key properties of 1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate?
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-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-(2-methylpentan-3-yl) butanedioate is sourced from PubChem (CID 91731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).