[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate

C17H14O5 — CID 174425921

IUPAC[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate
SMILESCOc1ccccc1CC(=O)OC(=O)c1cccc(C=O)c1
InChIInChI=1S/C17H14O5/c1-21-15-8-3-2-6-13(15)10-16(19)22-17(20)14-7-4-5-12(9-14)11-18/h2-9,11H,10H2,1H3
InChIKeyYGVVCZFDAQZNKU-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.43
Rot. Bonds5

About [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate

[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate (PubChem CID 174425921) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate
PubChem CID174425921
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate
SMILESCOc1ccccc1CC(=O)OC(=O)c1cccc(C=O)c1
InChIInChI=1S/C17H14O5/c1-21-15-8-3-2-6-13(15)10-16(19)22-17(20)14-7-4-5-12(9-14)11-18/h2-9,11H,10H2,1H3
InChIKeyYGVVCZFDAQZNKU-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyphenyl)acetyl] 2-(2-methylphenyl)acetate
CID 57251946
(5-formyl-2-methoxyphenyl)methyl benzoate
CID 11558087
amino 2-(4-formyl-2-methoxyphenyl)acetate
CID 175512455
methyl 2-[3-(3-formylphenyl)-3-oxopropyl]benzoate
CID 86629696
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
benzaldehyde;benzoyl benzoate
CID 160747482
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
1-[(2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409449
diethyl 5-[2-(2-methoxyphenyl)acetyl]oxybenzene-1,3-dicarboxylate
CID 8023220
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate?
The IUPAC name of [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate (CID 174425921) is [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate.
What is the SMILES notation for [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate?
The canonical SMILES for [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate is COc1ccccc1CC(=O)OC(=O)c1cccc(C=O)c1.
What is the InChIKey of [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate?
The InChIKey is YGVVCZFDAQZNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-21-15-8-3-2-6-13(15)10-16(19)22-17(20)14-7-4-5-12(9-14)11-18/h2-9,11H,10H2,1H3.
What are the key properties of [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate?
[2-(2-methoxyphenyl)acetyl] 3-formylbenzoate has a molecular weight of 298.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyphenyl)acetyl] 3-formylbenzoate is sourced from PubChem (CID 174425921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).