1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate

C22H17F3O4 — CID 91717224

IUPAC1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)c(F)c1F)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H17F3O4/c23-17-10-11-18(22(25)21(17)24)29-20(27)7-3-6-19(26)28-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-2,4-5,8-12H,3,6-7,13H2
InChIKeySYLLXGPNGWWROY-UHFFFAOYSA-N
MW402.37 g/mol
LogP5.08
Rot. Bonds7

About 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate

1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (PubChem CID 91717224) has the molecular formula C22H17F3O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
PubChem CID91717224
Molecular FormulaC22H17F3O4
Molecular Weight402.37 g/mol
Exact Mass402.11
IUPAC Name1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
SMILESO=C(CCCC(=O)Oc1ccc(F)c(F)c1F)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H17F3O4/c23-17-10-11-18(22(25)21(17)24)29-20(27)7-3-6-19(26)28-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-2,4-5,8-12H,3,6-7,13H2
InChIKeySYLLXGPNGWWROY-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-(3-fluorophenyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717214
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334
5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717290
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920

Frequently Asked Questions

What is the IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate (CID 91717224) is 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is O=C(CCCC(=O)Oc1ccc(F)c(F)c1F)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
The InChIKey is SYLLXGPNGWWROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O4/c23-17-10-11-18(22(25)21(17)24)29-20(27)7-3-6-19(26)28-13-14-8-9-15-4-1-2-5-16(15)12-14/h1-2,4-5,8-12H,3,6-7,13H2.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate?
1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate has a molecular weight of 402.37 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate is sourced from PubChem (CID 91717224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).