5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate

C21H16ClFO4 — CID 91718927

IUPAC5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H16ClFO4/c22-17-7-3-8-18(23)21(17)27-20(25)10-4-9-19(24)26-16-12-11-14-5-1-2-6-15(14)13-16/h1-3,5-8,11-13H,4,9-10H2
InChIKeyUKRWZFWILFZVRC-UHFFFAOYSA-N
MW386.81 g/mol
LogP5.31
Rot. Bonds6

About 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate

5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate (PubChem CID 91718927) has the molecular formula C21H16ClFO4 and a molecular weight of 386.81 g/mol. Its IUPAC name is 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate.

Molecular Properties

Compound Name5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate
PubChem CID91718927
Molecular FormulaC21H16ClFO4
Molecular Weight386.81 g/mol
Exact Mass386.07
IUPAC Name5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate
SMILESO=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H16ClFO4/c22-17-7-3-8-18(23)21(17)27-20(25)10-4-9-19(24)26-16-12-11-14-5-1-2-6-15(14)13-16/h1-3,5-8,11-13H,4,9-10H2
InChIKeyUKRWZFWILFZVRC-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.81
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate?
The IUPAC name of 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate (CID 91718927) is 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate.
What is the SMILES notation for 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate?
The canonical SMILES for 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate is O=C(CCCC(=O)Oc1c(F)cccc1Cl)Oc1ccc2ccccc2c1.
What is the InChIKey of 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate?
The InChIKey is UKRWZFWILFZVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFO4/c22-17-7-3-8-18(23)21(17)27-20(25)10-4-9-19(24)26-16-12-11-14-5-1-2-6-15(14)13-16/h1-3,5-8,11-13H,4,9-10H2.
What are the key properties of 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate?
5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate has a molecular weight of 386.81 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-chloro-6-fluorophenyl) 1-O-naphthalen-2-yl pentanedioate is sourced from PubChem (CID 91718927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).