methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate

C13H15ClO4 — CID 169245937

IUPACmethyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(Cl)c1OCC1CC1
InChIInChI=1S/C13H15ClO4/c1-7-5-9(15)10(13(16)17-2)12(11(7)14)18-6-8-3-4-8/h5,8,15H,3-4,6H2,1-2H3
InChIKeyMJHGDHVPJGNFIJ-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.93
Rot. Bonds4

About methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate

methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate (PubChem CID 169245937) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate
PubChem CID169245937
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Namemethyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)c(Cl)c1OCC1CC1
InChIInChI=1S/C13H15ClO4/c1-7-5-9(15)10(13(16)17-2)12(11(7)14)18-6-8-3-4-8/h5,8,15H,3-4,6H2,1-2H3
InChIKeyMJHGDHVPJGNFIJ-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-hydroxycyclohexyl)methoxy]-4-methylthiophene-2-carboxylate
CID 167925614
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]ethanone
CID 84700906
3-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117425357
2-(cyclobutylmethoxy)-3,5-dimethylphenol
CID 84674450
3-chloro-2-(cyclobutylmethoxy)-5-methylphenol
CID 84690826
2-[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2-oxoacetic acid
CID 117373340
methyl 3-fluoro-6-hydroxy-4-methyl-2-propan-2-yloxybenzoate
CID 169245923
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 4-amino-6-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 67057251
methyl 4-hydroxy-3,6-dimethyl-2-prop-2-enoxybenzoate
CID 2300474
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
6-amino-2-(cyclopropylmethoxy)-3,4-dimethylphenol
CID 84675296

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate?
The IUPAC name of methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate (CID 169245937) is methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate?
The canonical SMILES for methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate is COC(=O)c1c(O)cc(C)c(Cl)c1OCC1CC1.
What is the InChIKey of methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate?
The InChIKey is MJHGDHVPJGNFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-7-5-9(15)10(13(16)17-2)12(11(7)14)18-6-8-3-4-8/h5,8,15H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate?
methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate has a molecular weight of 270.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(cyclopropylmethoxy)-6-hydroxy-4-methylbenzoate is sourced from PubChem (CID 169245937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).