methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate

C16H14O5 — CID 59599794

IUPACmethyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(C=O)c(O)c(OC)c2)c1
InChIInChI=1S/C16H14O5/c1-20-14-8-12(7-13(9-17)15(14)18)10-4-3-5-11(6-10)16(19)21-2/h3-9,18H,1-2H3
InChIKeyQNSTUMKDMWUKOP-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate

methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate (PubChem CID 59599794) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
PubChem CID59599794
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(C=O)c(O)c(OC)c2)c1
InChIInChI=1S/C16H14O5/c1-20-14-8-12(7-13(9-17)15(14)18)10-4-3-5-11(6-10)16(19)21-2/h3-9,18H,1-2H3
InChIKeyQNSTUMKDMWUKOP-UHFFFAOYSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide
CID 25160986
2-hydroxy-5-[3-(hydroxymethyl)phenyl]-3-methoxybenzaldehyde
CID 59599926
N-cyclohexyl-3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzamide;3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoic acid
CID 74983308
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409
methyl 3-(3-formylfuran-2-yl)benzoate
CID 87990777
2-hydroxy-3-methoxy-5-quinolin-6-ylbenzaldehyde
CID 39225175
5-(2-chlorophenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 39224803
[3-(3,5-dimethoxy-4-methylphenyl)phenyl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone
CID 165402891
5-(2-aminophenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 39224754
2-hydroxy-3-methoxybenzaldehyde
CID 8991
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate?
The IUPAC name of methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate (CID 59599794) is methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate?
The canonical SMILES for methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate is COC(=O)c1cccc(-c2cc(C=O)c(O)c(OC)c2)c1.
What is the InChIKey of methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate?
The InChIKey is QNSTUMKDMWUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-20-14-8-12(7-13(9-17)15(14)18)10-4-3-5-11(6-10)16(19)21-2/h3-9,18H,1-2H3.
What are the key properties of methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate?
methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate has a molecular weight of 286.28 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate is sourced from PubChem (CID 59599794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).