(4-formyl-2,5-dimethoxyphenyl) benzoate

C16H14O5 — CID 71512769

IUPAC(4-formyl-2,5-dimethoxyphenyl) benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)c(OC)cc1C=O
InChIInChI=1S/C16H14O5/c1-19-13-9-15(14(20-2)8-12(13)10-17)21-16(18)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyQVOJIYPGOTZVRW-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.74
Rot. Bonds5

About (4-formyl-2,5-dimethoxyphenyl) benzoate

(4-formyl-2,5-dimethoxyphenyl) benzoate (PubChem CID 71512769) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (4-formyl-2,5-dimethoxyphenyl) benzoate.

Molecular Properties

Compound Name(4-formyl-2,5-dimethoxyphenyl) benzoate
PubChem CID71512769
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(4-formyl-2,5-dimethoxyphenyl) benzoate
SMILESCOc1cc(OC(=O)c2ccccc2)c(OC)cc1C=O
InChIInChI=1S/C16H14O5/c1-19-13-9-15(14(20-2)8-12(13)10-17)21-16(18)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyQVOJIYPGOTZVRW-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-formyl-2,5-dimethoxyphenyl) benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(8-formyl-5-methoxynaphthalen-1-yl) benzoate
CID 12653578
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
(2-bromo-3-formyl-6-methoxyphenyl) benzoate
CID 175333431
(2-formylphenyl) 3-bromo-4-methoxybenzoate
CID 4924107
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,5-dimethoxyphenyl) benzoate?
The IUPAC name of (4-formyl-2,5-dimethoxyphenyl) benzoate (CID 71512769) is (4-formyl-2,5-dimethoxyphenyl) benzoate.
What is the SMILES notation for (4-formyl-2,5-dimethoxyphenyl) benzoate?
The canonical SMILES for (4-formyl-2,5-dimethoxyphenyl) benzoate is COc1cc(OC(=O)c2ccccc2)c(OC)cc1C=O.
What is the InChIKey of (4-formyl-2,5-dimethoxyphenyl) benzoate?
The InChIKey is QVOJIYPGOTZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-13-9-15(14(20-2)8-12(13)10-17)21-16(18)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of (4-formyl-2,5-dimethoxyphenyl) benzoate?
(4-formyl-2,5-dimethoxyphenyl) benzoate has a molecular weight of 286.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,5-dimethoxyphenyl) benzoate is sourced from PubChem (CID 71512769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).