methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate

C14H13ClO4 — CID 107103555

IUPACmethyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2cccc(Cl)c2C)o1
InChIInChI=1S/C14H13ClO4/c1-8-9(4-3-5-10(8)15)13(16)11-6-7-12(19-11)14(17)18-2/h3-7,13,16H,1-2H3
InChIKeyGIJXSVZRDSSZCL-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.11
Rot. Bonds3

About methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate

methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate (PubChem CID 107103555) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate
PubChem CID107103555
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Namemethyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)c2cccc(Cl)c2C)o1
InChIInChI=1S/C14H13ClO4/c1-8-9(4-3-5-10(8)15)13(16)11-6-7-12(19-11)14(17)18-2/h3-7,13,16H,1-2H3
InChIKeyGIJXSVZRDSSZCL-UHFFFAOYSA-N
XLogP3.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
methyl 5-[(5-bromofuran-2-yl)-hydroxymethyl]furan-2-carboxylate
CID 106945906
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601
methyl 5-[1-(2-amino-6-chlorophenyl)sulfanylethyl]furan-2-carboxylate
CID 79084689
methyl 5-[amino-(2-bromo-3-methylphenyl)methyl]furan-2-carboxylate
CID 107982105
(3-chloro-2-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 107098735
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
1-benzofuran-2-yl-(3-chloro-2-methylphenyl)methanol
CID 107103499
methyl 5-[hydroxy-(1,3,5-trimethylpyrazol-4-yl)methyl]furan-2-carboxylate
CID 106947157

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate (CID 107103555) is methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)c2cccc(Cl)c2C)o1.
What is the InChIKey of methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate?
The InChIKey is GIJXSVZRDSSZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c1-8-9(4-3-5-10(8)15)13(16)11-6-7-12(19-11)14(17)18-2/h3-7,13,16H,1-2H3.
What are the key properties of methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate?
methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-2-methylphenyl)-hydroxymethyl]furan-2-carboxylate is sourced from PubChem (CID 107103555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).