(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate

C18H18O7 — CID 736552

IUPAC(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3
InChIKeyHVTQNCJLDBFXOU-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.75
Rot. Bonds7

About (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate

(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 736552) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
PubChem CID736552
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3
InChIKeyHVTQNCJLDBFXOU-UHFFFAOYSA-N
XLogP2.75
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Tangeretin
CID 68077
Syringic Acid
CID 10742
Nobiletin
CID 72344
Veratric Acid
CID 7121
2,4,5-Trimethoxybenzaldehyde
CID 20525
Eugenyl benzoate
CID 62362
3,4,5-Trimethoxybenzoic Acid
CID 8357
Vanillin isobutyrate
CID 539829
Vanillin acetate
CID 61229
Digallic Acid
CID 341
Trepibutone
CID 5536
Pentamethylquercetin
CID 97332

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate (CID 736552) is (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate is COc1cc(C=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is HVTQNCJLDBFXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-21-14-7-11(10-19)5-6-13(14)25-18(20)12-8-15(22-2)17(24-4)16(9-12)23-3/h5-10H,1-4H3.
What are the key properties of (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate?
(4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 346.34 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 736552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).