methyl 2-acetyloxy-4,5-dichlorobenzoate

C10H8Cl2O4 — CID 23046714

IUPACmethyl 2-acetyloxy-4,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1OC(C)=O
InChIInChI=1S/C10H8Cl2O4/c1-5(13)16-9-4-8(12)7(11)3-6(9)10(14)15-2/h3-4H,1-2H3
InChIKeyDWEHHBZBWMKBPU-UHFFFAOYSA-N
MW263.08 g/mol
LogP2.71
Rot. Bonds2

About methyl 2-acetyloxy-4,5-dichlorobenzoate

methyl 2-acetyloxy-4,5-dichlorobenzoate (PubChem CID 23046714) has the molecular formula C10H8Cl2O4 and a molecular weight of 263.08 g/mol. Its IUPAC name is methyl 2-acetyloxy-4,5-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4,5-dichlorobenzoate
PubChem CID23046714
Molecular FormulaC10H8Cl2O4
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Namemethyl 2-acetyloxy-4,5-dichlorobenzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1OC(C)=O
InChIInChI=1S/C10H8Cl2O4/c1-5(13)16-9-4-8(12)7(11)3-6(9)10(14)15-2/h3-4H,1-2H3
InChIKeyDWEHHBZBWMKBPU-UHFFFAOYSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-5-chloro-4-(dibromomethyl)benzoate
CID 66612013
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
4,5-dichloro-2-methoxycarbonylbenzoate
CID 71345963
(4-chloro-2,5-dimethoxyphenyl) acetate
CID 165356212
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
methyl 2-tert-butyl-4,5-dichlorobenzoate
CID 59441386
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
CID 69402138

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4,5-dichlorobenzoate?
The IUPAC name of methyl 2-acetyloxy-4,5-dichlorobenzoate (CID 23046714) is methyl 2-acetyloxy-4,5-dichlorobenzoate.
What is the SMILES notation for methyl 2-acetyloxy-4,5-dichlorobenzoate?
The canonical SMILES for methyl 2-acetyloxy-4,5-dichlorobenzoate is COC(=O)c1cc(Cl)c(Cl)cc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-4,5-dichlorobenzoate?
The InChIKey is DWEHHBZBWMKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2O4/c1-5(13)16-9-4-8(12)7(11)3-6(9)10(14)15-2/h3-4H,1-2H3.
What are the key properties of methyl 2-acetyloxy-4,5-dichlorobenzoate?
methyl 2-acetyloxy-4,5-dichlorobenzoate has a molecular weight of 263.08 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4,5-dichlorobenzoate is sourced from PubChem (CID 23046714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).