methyl 3-chloro-2-ethoxy-4-methylbenzoate

C11H13ClO3 — CID 164896159

IUPACmethyl 3-chloro-2-ethoxy-4-methylbenzoate
SMILESCCOc1c(C(=O)OC)ccc(C)c1Cl
InChIInChI=1S/C11H13ClO3/c1-4-15-10-8(11(13)14-3)6-5-7(2)9(10)12/h5-6H,4H2,1-3H3
InChIKeyMXFMPKJMPAVLTK-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.83
Rot. Bonds3

About methyl 3-chloro-2-ethoxy-4-methylbenzoate

methyl 3-chloro-2-ethoxy-4-methylbenzoate (PubChem CID 164896159) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is methyl 3-chloro-2-ethoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-ethoxy-4-methylbenzoate
PubChem CID164896159
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Namemethyl 3-chloro-2-ethoxy-4-methylbenzoate
SMILESCCOc1c(C(=O)OC)ccc(C)c1Cl
InChIInChI=1S/C11H13ClO3/c1-4-15-10-8(11(13)14-3)6-5-7(2)9(10)12/h5-6H,4H2,1-3H3
InChIKeyMXFMPKJMPAVLTK-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 2-ethoxy-3-(hydroxymethyl)benzoate
CID 118269212
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
ethyl 4-amino-2,3-diethoxybenzoate
CID 69259222
methyl 7-chloro-4-ethoxy-2H-benzotriazole-5-carboxylate
CID 10587144
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2-ethoxy-3,5-dihydroxybenzoate
CID 141013441
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-ethoxy-4-methylbenzoate?
The IUPAC name of methyl 3-chloro-2-ethoxy-4-methylbenzoate (CID 164896159) is methyl 3-chloro-2-ethoxy-4-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-2-ethoxy-4-methylbenzoate?
The canonical SMILES for methyl 3-chloro-2-ethoxy-4-methylbenzoate is CCOc1c(C(=O)OC)ccc(C)c1Cl.
What is the InChIKey of methyl 3-chloro-2-ethoxy-4-methylbenzoate?
The InChIKey is MXFMPKJMPAVLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-4-15-10-8(11(13)14-3)6-5-7(2)9(10)12/h5-6H,4H2,1-3H3.
What are the key properties of methyl 3-chloro-2-ethoxy-4-methylbenzoate?
methyl 3-chloro-2-ethoxy-4-methylbenzoate has a molecular weight of 228.67 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-ethoxy-4-methylbenzoate is sourced from PubChem (CID 164896159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).