methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate

C18H16O6 — CID 132602241

IUPACmethyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
SMILESCOC(=O)c1cc(CO)cc(-c2ccc(C(=O)OC)cc2C=O)c1
InChIInChI=1S/C18H16O6/c1-23-17(21)12-3-4-16(15(7-12)10-20)13-5-11(9-19)6-14(8-13)18(22)24-2/h3-8,10,19H,9H2,1-2H3
InChIKeyYQRKIWUFTOYSIU-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.23
Rot. Bonds5

About methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate

methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate (PubChem CID 132602241) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
PubChem CID132602241
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Namemethyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate
SMILESCOC(=O)c1cc(CO)cc(-c2ccc(C(=O)OC)cc2C=O)c1
InChIInChI=1S/C18H16O6/c1-23-17(21)12-3-4-16(15(7-12)10-20)13-5-11(9-19)6-14(8-13)18(22)24-2/h3-8,10,19H,9H2,1-2H3
InChIKeyYQRKIWUFTOYSIU-UHFFFAOYSA-N
XLogP2.23
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate?
The IUPAC name of methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate (CID 132602241) is methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate.
What is the SMILES notation for methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate?
The canonical SMILES for methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate is COC(=O)c1cc(CO)cc(-c2ccc(C(=O)OC)cc2C=O)c1.
What is the InChIKey of methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate?
The InChIKey is YQRKIWUFTOYSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-23-17(21)12-3-4-16(15(7-12)10-20)13-5-11(9-19)6-14(8-13)18(22)24-2/h3-8,10,19H,9H2,1-2H3.
What are the key properties of methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate?
methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate has a molecular weight of 328.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-4-[3-(hydroxymethyl)-5-methoxycarbonylphenyl]benzoate is sourced from PubChem (CID 132602241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).