1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate

C21H17FO4 — CID 91718911

IUPAC1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc2ccccc12)Oc1ccccc1F
InChIInChI=1S/C21H17FO4/c22-17-10-3-4-11-19(17)26-21(24)14-6-13-20(23)25-18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2
InChIKeyBMCJBOVHUOYDDL-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.66
Rot. Bonds6

About 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate

1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate (PubChem CID 91718911) has the molecular formula C21H17FO4 and a molecular weight of 352.36 g/mol. Its IUPAC name is 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate.

Molecular Properties

Compound Name1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
PubChem CID91718911
Molecular FormulaC21H17FO4
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1cccc2ccccc12)Oc1ccccc1F
InChIInChI=1S/C21H17FO4/c22-17-10-3-4-11-19(17)26-21(24)14-6-13-20(23)25-18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2
InChIKeyBMCJBOVHUOYDDL-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.66
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

dinaphthalen-1-yl dodecanedioate
CID 14512922
bis(2-fluorophenyl) hexanedioate
CID 91704928
5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
CID 175099618
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
(2-fluorophenyl) 3-sulfanylpropanoate
CID 86052202
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
naphthalen-1-yl 2-chloroacetate
CID 588968
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
(2-fluorophenyl) 4-thiophen-2-ylbutanoate
CID 78777100

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate?
The IUPAC name of 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate (CID 91718911) is 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate.
What is the SMILES notation for 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate?
The canonical SMILES for 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate is O=C(CCCC(=O)Oc1cccc2ccccc12)Oc1ccccc1F.
What is the InChIKey of 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate?
The InChIKey is BMCJBOVHUOYDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FO4/c22-17-10-3-4-11-19(17)26-21(24)14-6-13-20(23)25-18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2.
What are the key properties of 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate?
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate has a molecular weight of 352.36 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate is sourced from PubChem (CID 91718911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).