ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate

C19H20O6 — CID 23660222

IUPACethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cc2ccc(O)c(C(=O)OCC)c2)ccc1O
InChIInChI=1S/C19H20O6/c1-3-24-18(22)14-10-12(5-7-16(14)20)9-13-6-8-17(21)15(11-13)19(23)25-4-2/h5-8,10-11,20-21H,3-4,9H2,1-2H3
InChIKeyKMNQTSGCCFRXKI-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.04
Rot. Bonds6

About ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate

ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate (PubChem CID 23660222) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
PubChem CID23660222
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Nameethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
SMILESCCOC(=O)c1cc(Cc2ccc(O)c(C(=O)OCC)c2)ccc1O
InChIInChI=1S/C19H20O6/c1-3-24-18(22)14-10-12(5-7-16(14)20)9-13-6-8-17(21)15(11-13)19(23)25-4-2/h5-8,10-11,20-21H,3-4,9H2,1-2H3
InChIKeyKMNQTSGCCFRXKI-UHFFFAOYSA-N
XLogP3.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
diethyl 4-(methoxymethyl)benzene-1,2-dicarboxylate
CID 141473681
ethyl 5-benzoyloxy-2-hydroxybenzoate
CID 18544052
dipotassium;5-[(3-carboxylato-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 22945073
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386
ethyl 3-amino-4-hydroxy-2-methylbenzoate
CID 131486340
ethyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-aminopropanoate
CID 54333119
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate?
The IUPAC name of ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate (CID 23660222) is ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate is CCOC(=O)c1cc(Cc2ccc(O)c(C(=O)OCC)c2)ccc1O.
What is the InChIKey of ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate?
The InChIKey is KMNQTSGCCFRXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-3-24-18(22)14-10-12(5-7-16(14)20)9-13-6-8-17(21)15(11-13)19(23)25-4-2/h5-8,10-11,20-21H,3-4,9H2,1-2H3.
What are the key properties of ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate?
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate has a molecular weight of 344.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate is sourced from PubChem (CID 23660222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).