methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate

C18H20O5 — CID 90855197

IUPACmethyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(OCc2ccccc2)cc(O)c(C)c1CCO
InChIInChI=1S/C18H20O5/c1-12-14(8-9-19)17(18(21)22-2)16(10-15(12)20)23-11-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9,11H2,1-2H3
InChIKeyCIFYLXMCNRKWDF-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.60
Rot. Bonds6

About methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate

methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate (PubChem CID 90855197) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate
PubChem CID90855197
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namemethyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate
SMILESCOC(=O)c1c(OCc2ccccc2)cc(O)c(C)c1CCO
InChIInChI=1S/C18H20O5/c1-12-14(8-9-19)17(18(21)22-2)16(10-15(12)20)23-11-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9,11H2,1-2H3
InChIKeyCIFYLXMCNRKWDF-UHFFFAOYSA-N
XLogP2.60
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-hydroxyethyl)-3-methyl-4,6-bis(phenylmethoxy)benzoate
CID 90870872
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
methyl 6-acetyl-2-methoxy-3-phenylmethoxybenzoate
CID 91864043
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
methyl 3-(2-bromoethyl)-6-hydroxy-2-methyl-4-(phenylmethoxymethyl)benzoate
CID 24970735
methyl 3-hydroxy-4-[2-(2-phenylmethoxyphenyl)ethyl]benzoate
CID 18973865
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 4-[[ethoxycarbonyl-[(4-methoxycarbonyl-3-phenylmethoxyphenyl)methyl]amino]methyl]-2-phenylmethoxybenzoate
CID 22088372

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate?
The IUPAC name of methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate (CID 90855197) is methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate is COC(=O)c1c(OCc2ccccc2)cc(O)c(C)c1CCO.
What is the InChIKey of methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate?
The InChIKey is CIFYLXMCNRKWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-12-14(8-9-19)17(18(21)22-2)16(10-15(12)20)23-11-13-6-4-3-5-7-13/h3-7,10,19-20H,8-9,11H2,1-2H3.
What are the key properties of methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate?
methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate has a molecular weight of 316.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-(2-hydroxyethyl)-3-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 90855197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).