methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate

C16H14O6 — CID 172796965

IUPACmethyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)c(O)c(O)c2C=O)cc1
InChIInChI=1S/C16H14O6/c1-21-13-7-11(12(8-17)14(18)15(13)19)9-3-5-10(6-4-9)16(20)22-2/h3-8,18-19H,1-2H3
InChIKeyQIJBUINYKFHEIB-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.37
Rot. Bonds4

About methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate

methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate (PubChem CID 172796965) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate
PubChem CID172796965
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)c(O)c(O)c2C=O)cc1
InChIInChI=1S/C16H14O6/c1-21-13-7-11(12(8-17)14(18)15(13)19)9-3-5-10(6-4-9)16(20)22-2/h3-8,18-19H,1-2H3
InChIKeyQIJBUINYKFHEIB-UHFFFAOYSA-N
XLogP2.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate?
The IUPAC name of methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate (CID 172796965) is methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate?
The canonical SMILES for methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2cc(OC)c(O)c(O)c2C=O)cc1.
What is the InChIKey of methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate?
The InChIKey is QIJBUINYKFHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-13-7-11(12(8-17)14(18)15(13)19)9-3-5-10(6-4-9)16(20)22-2/h3-8,18-19H,1-2H3.
What are the key properties of methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate?
methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate has a molecular weight of 302.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate is sourced from PubChem (CID 172796965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).