[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate

C18H14ClF3O4 — CID 91723500

IUPAC[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate
SMILESO=C(CCCCCl)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3O4/c19-10-4-3-7-15(23)25-13-5-1-2-6-14(13)26-18(24)11-8-9-12(20)17(22)16(11)21/h1-2,5-6,8-9H,3-4,7,10H2
InChIKeyRPTONSYVNRBIOS-UHFFFAOYSA-N
MW386.75 g/mol
LogP4.64
Rot. Bonds7

About [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate

[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate (PubChem CID 91723500) has the molecular formula C18H14ClF3O4 and a molecular weight of 386.75 g/mol. Its IUPAC name is [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate.

Molecular Properties

Compound Name[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate
PubChem CID91723500
Molecular FormulaC18H14ClF3O4
Molecular Weight386.75 g/mol
Exact Mass386.05
IUPAC Name[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate
SMILESO=C(CCCCCl)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C18H14ClF3O4/c19-10-4-3-7-15(23)25-13-5-1-2-6-14(13)26-18(24)11-8-9-12(20)17(22)16(11)21/h1-2,5-6,8-9H,3-4,7,10H2
InChIKeyRPTONSYVNRBIOS-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.75
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-bromohexanoyloxy)phenyl] 6-chlorohexanoate
CID 91704543
bis(2-fluorophenyl) hexanedioate
CID 91704928
(2-hydroxyphenyl) 4-chlorobutanoate
CID 69126445
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085
1-O-(2,3-dichlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91738261
2,3,4-trifluorobenzenecarboperoxoic acid
CID 87231779
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
(2-fluoro-6-formylphenyl) 5-chloropentanoate
CID 87706600
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
1-O-(3-chlorophenyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91736060
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate?
The IUPAC name of [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate (CID 91723500) is [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate.
What is the SMILES notation for [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate?
The canonical SMILES for [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate is O=C(CCCCCl)Oc1ccccc1OC(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate?
The InChIKey is RPTONSYVNRBIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3O4/c19-10-4-3-7-15(23)25-13-5-1-2-6-14(13)26-18(24)11-8-9-12(20)17(22)16(11)21/h1-2,5-6,8-9H,3-4,7,10H2.
What are the key properties of [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate?
[2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate has a molecular weight of 386.75 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloropentanoyloxy)phenyl] 2,3,4-trifluorobenzoate is sourced from PubChem (CID 91723500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).