[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate

C19H14BrCl2FO5 — CID 118108899

IUPAC[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
SMILESO=CC(F)C(OC(=O)c1ccc(Cl)cc1)C(Br)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14BrCl2FO5/c20-15(10-27-18(25)11-1-5-13(21)6-2-11)17(16(23)9-24)28-19(26)12-3-7-14(22)8-4-12/h1-9,15-17H,10H2
InChIKeyLLVWAEKTOOFHDS-UHFFFAOYSA-N
MW492.12 g/mol
LogP4.68
Rot. Bonds8

About [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate

[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate (PubChem CID 118108899) has the molecular formula C19H14BrCl2FO5 and a molecular weight of 492.12 g/mol. Its IUPAC name is [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
PubChem CID118108899
Molecular FormulaC19H14BrCl2FO5
Molecular Weight492.12 g/mol
Exact Mass489.94
IUPAC Name[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
SMILESO=CC(F)C(OC(=O)c1ccc(Cl)cc1)C(Br)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H14BrCl2FO5/c20-15(10-27-18(25)11-1-5-13(21)6-2-11)17(16(23)9-24)28-19(26)12-3-7-14(22)8-4-12/h1-9,15-17H,10H2
InChIKeyLLVWAEKTOOFHDS-UHFFFAOYSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.12
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 140676104
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 172985425
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
[(2S,3S,4S)-2-bromo-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 2,4-dichlorobenzoate;[(2R,3S,4S)-3-(2,4-dichlorobenzoyl)oxy-4-fluoro-5-hydroxythiolan-2-yl]methyl 2,4-dichlorobenzoate
CID 161193557
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
(2R,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoro-N-methoxypentan-1-imine;(2S,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoropentanal
CID 158671706
[bis[(4-chlorobenzoyl)oxy]methoxy-(4-chlorobenzoyl)oxymethyl] 4-chlorobenzoate
CID 146494079
chloro 4-chlorobenzoate
CID 67325757
bis(2,3-dibromopropyl) benzene-1,4-dicarboxylate
CID 69200066

Frequently Asked Questions

What is the IUPAC name of [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate?
The IUPAC name of [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate (CID 118108899) is [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate.
What is the SMILES notation for [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate?
The canonical SMILES for [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate is O=CC(F)C(OC(=O)c1ccc(Cl)cc1)C(Br)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate?
The InChIKey is LLVWAEKTOOFHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrCl2FO5/c20-15(10-27-18(25)11-1-5-13(21)6-2-11)17(16(23)9-24)28-19(26)12-3-7-14(22)8-4-12/h1-9,15-17H,10H2.
What are the key properties of [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate?
[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate has a molecular weight of 492.12 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate is sourced from PubChem (CID 118108899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).