ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane

C26H30O8 — CID 158916697

IUPACethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
SMILESC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C16H16O4.C9H10O4.CH4/c1-2-19-16(18)13-8-9-15(14(17)10-13)20-11-12-6-4-3-5-7-12;1-2-13-9(12)6-3-4-7(10)8(11)5-6;/h3-10,17H,2,11H2,1H3;3-5,10-11H,2H2,1H3;1H4
InChIKeyJHHXCCGJECLEPI-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.06
Rot. Bonds7

About ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane

ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane (PubChem CID 158916697) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane.

Molecular Properties

Compound Nameethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
PubChem CID158916697
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Nameethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
SMILESC.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCc2ccccc2)c(O)c1
InChIInChI=1S/C16H16O4.C9H10O4.CH4/c1-2-19-16(18)13-8-9-15(14(17)10-13)20-11-12-6-4-3-5-7-12;1-2-13-9(12)6-3-4-7(10)8(11)5-6;/h3-10,17H,2,11H2,1H3;3-5,10-11H,2H2,1H3;1H4
InChIKeyJHHXCCGJECLEPI-UHFFFAOYSA-N
XLogP5.06
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-hydroxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 118408203
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
CID 23160704
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3-amino-4-[(4-methylphenyl)methoxy]benzoate
CID 82057337
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane?
The IUPAC name of ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane (CID 158916697) is ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane.
What is the SMILES notation for ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane?
The canonical SMILES for ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane is C.CCOC(=O)c1ccc(O)c(O)c1.CCOC(=O)c1ccc(OCc2ccccc2)c(O)c1.
What is the InChIKey of ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane?
The InChIKey is JHHXCCGJECLEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4.C9H10O4.CH4/c1-2-19-16(18)13-8-9-15(14(17)10-13)20-11-12-6-4-3-5-7-12;1-2-13-9(12)6-3-4-7(10)8(11)5-6;/h3-10,17H,2,11H2,1H3;3-5,10-11H,2H2,1H3;1H4.
What are the key properties of ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane?
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane has a molecular weight of 470.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane is sourced from PubChem (CID 158916697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).