[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate

C12H13ClO4 — CID 162676494

IUPAC[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate
SMILESCC(C)C(=O)c1ccc(OC(=O)CCl)cc1O
InChIInChI=1S/C12H13ClO4/c1-7(2)12(16)9-4-3-8(5-10(9)14)17-11(15)6-13/h3-5,7,14H,6H2,1-2H3
InChIKeyDGFZWVQPRKLGBF-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.38
Rot. Bonds4

About [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate

[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate (PubChem CID 162676494) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate.

Molecular Properties

Compound Name[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate
PubChem CID162676494
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate
SMILESCC(C)C(=O)c1ccc(OC(=O)CCl)cc1O
InChIInChI=1S/C12H13ClO4/c1-7(2)12(16)9-4-3-8(5-10(9)14)17-11(15)6-13/h3-5,7,14H,6H2,1-2H3
InChIKeyDGFZWVQPRKLGBF-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoyl-3-hydroxyphenyl) carbonochloridate
CID 21396971
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
[3-chloro-4-[2-chloro-4-(2-chloroacetyl)oxyphenyl]sulfanylphenyl] 2-chloroacetate
CID 20508793
methyl 3-hydroxy-4-(2-methylpropanoyl)benzoate
CID 134494903
4-(2-aminoacetyl)oxy-2-hydroxybenzoic acid
CID 54434813
1-(2-hydroxy-5-methoxyphenyl)-2-methylpropan-1-one
CID 15267102
(2S)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
CID 821427
1-(2-chloro-4-hydroxyphenyl)-2-methylpropan-1-one
CID 59682183
[3-(2-chloroacetyl)oxyphenyl] 2,2-dichloroacetate
CID 91704655
N-[3-hydroxy-4-(2-methylpropanoyl)phenyl]acetamide
CID 39334526
1-(2,4-dihydroxyphenyl)-2-(4-propan-2-yloxyphenyl)ethanone
CID 765925
[4-[1-[4-(2-chloroacetyl)oxy-3-fluorophenoxy]ethoxy]-2-fluorophenyl] 2-chloroacetate
CID 57043270

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate?
The IUPAC name of [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate (CID 162676494) is [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate.
What is the SMILES notation for [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate?
The canonical SMILES for [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate is CC(C)C(=O)c1ccc(OC(=O)CCl)cc1O.
What is the InChIKey of [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate?
The InChIKey is DGFZWVQPRKLGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-7(2)12(16)9-4-3-8(5-10(9)14)17-11(15)6-13/h3-5,7,14H,6H2,1-2H3.
What are the key properties of [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate?
[3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate has a molecular weight of 256.69 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(2-methylpropanoyl)phenyl] 2-chloroacetate is sourced from PubChem (CID 162676494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).