methyl 2-acetyl-5-chloro-3-methoxybenzoate

C11H11ClO4 — CID 169313792

IUPACmethyl 2-acetyl-5-chloro-3-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC)c1C(C)=O
InChIInChI=1S/C11H11ClO4/c1-6(13)10-8(11(14)16-3)4-7(12)5-9(10)15-2/h4-5H,1-3H3
InChIKeyIGOJZFSDHGFZSR-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-acetyl-5-chloro-3-methoxybenzoate

methyl 2-acetyl-5-chloro-3-methoxybenzoate (PubChem CID 169313792) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is methyl 2-acetyl-5-chloro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-chloro-3-methoxybenzoate
PubChem CID169313792
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Namemethyl 2-acetyl-5-chloro-3-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(OC)c1C(C)=O
InChIInChI=1S/C11H11ClO4/c1-6(13)10-8(11(14)16-3)4-7(12)5-9(10)15-2/h4-5H,1-3H3
InChIKeyIGOJZFSDHGFZSR-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2,6-dimethoxybenzoyl chloride
CID 21317234
methyl 5-chloro-2-chlorosulfinyl-3-methoxybenzoate
CID 167519221
1-(5-chloro-2-fluoro-3-methoxyphenyl)ethanone
CID 84671092
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
2-acetyl-4-chloro-6-methoxybenzaldehyde
CID 171002394
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
1-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-(methylamino)ethanone
CID 117331411
2,4-dichloro-6-methoxybenzamide
CID 118588801
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-chloro-3-methoxybenzoate?
The IUPAC name of methyl 2-acetyl-5-chloro-3-methoxybenzoate (CID 169313792) is methyl 2-acetyl-5-chloro-3-methoxybenzoate.
What is the SMILES notation for methyl 2-acetyl-5-chloro-3-methoxybenzoate?
The canonical SMILES for methyl 2-acetyl-5-chloro-3-methoxybenzoate is COC(=O)c1cc(Cl)cc(OC)c1C(C)=O.
What is the InChIKey of methyl 2-acetyl-5-chloro-3-methoxybenzoate?
The InChIKey is IGOJZFSDHGFZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-6(13)10-8(11(14)16-3)4-7(12)5-9(10)15-2/h4-5H,1-3H3.
What are the key properties of methyl 2-acetyl-5-chloro-3-methoxybenzoate?
methyl 2-acetyl-5-chloro-3-methoxybenzoate has a molecular weight of 242.66 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-chloro-3-methoxybenzoate is sourced from PubChem (CID 169313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).