bis(3-fluorophenyl) hexanedioate

C18H16F2O4 — CID 91704929

IUPACbis(3-fluorophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc(F)c1)Oc1cccc(F)c1
InChIInChI=1S/C18H16F2O4/c19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2
InChIKeyYTGPVGNBPQPBPD-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.04
Rot. Bonds7

About bis(3-fluorophenyl) hexanedioate

bis(3-fluorophenyl) hexanedioate (PubChem CID 91704929) has the molecular formula C18H16F2O4 and a molecular weight of 334.32 g/mol. Its IUPAC name is bis(3-fluorophenyl) hexanedioate.

Molecular Properties

Compound Namebis(3-fluorophenyl) hexanedioate
PubChem CID91704929
Molecular FormulaC18H16F2O4
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Namebis(3-fluorophenyl) hexanedioate
SMILESO=C(CCCCC(=O)Oc1cccc(F)c1)Oc1cccc(F)c1
InChIInChI=1S/C18H16F2O4/c19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2
InChIKeyYTGPVGNBPQPBPD-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl) 6-chlorohexanoate
CID 91714533
1-O-(3-fluorophenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91734051
5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
bis(3-hydroxyphenyl) decanedioate;bis(3-hydroxyphenyl) hexanedioate
CID 66808075
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
bis(3-methylphenyl) pentanedioate
CID 70246036
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
4-O-but-3-yn-2-yl 1-O-(3-fluorophenyl) butanedioate
CID 91702083
diphenyl nonanedioate
CID 18428919
(3,5-difluorophenyl) 6-bromohexanoate
CID 549761
[3-(6-hydroxyheptanoyloxy)phenyl] 6-hydroxyheptanoate
CID 141408328
(3-methylphenyl) 11-bromoundecanoate
CID 15852167

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl) hexanedioate?
The IUPAC name of bis(3-fluorophenyl) hexanedioate (CID 91704929) is bis(3-fluorophenyl) hexanedioate.
What is the SMILES notation for bis(3-fluorophenyl) hexanedioate?
The canonical SMILES for bis(3-fluorophenyl) hexanedioate is O=C(CCCCC(=O)Oc1cccc(F)c1)Oc1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl) hexanedioate?
The InChIKey is YTGPVGNBPQPBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2O4/c19-13-5-3-7-15(11-13)23-17(21)9-1-2-10-18(22)24-16-8-4-6-14(20)12-16/h3-8,11-12H,1-2,9-10H2.
What are the key properties of bis(3-fluorophenyl) hexanedioate?
bis(3-fluorophenyl) hexanedioate has a molecular weight of 334.32 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl) hexanedioate is sourced from PubChem (CID 91704929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).