[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate

C17H15NO5 — CID 2417688

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C17H15NO5/c1-22-15-8-6-14(7-9-15)18-16(20)11-23-17(21)13-4-2-12(10-19)3-5-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQXDCVWFCKIQTLM-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.30
Rot. Bonds6

About [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate

[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate (PubChem CID 2417688) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
PubChem CID2417688
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C17H15NO5/c1-22-15-8-6-14(7-9-15)18-16(20)11-23-17(21)13-4-2-12(10-19)3-5-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyQXDCVWFCKIQTLM-UHFFFAOYSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.30
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

[2-(4-fluoroanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504589
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(3-acetylanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504471
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methoxybenzoate
CID 7378841
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010530
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2640532
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate (CID 2417688) is [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate?
The InChIKey is QXDCVWFCKIQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-22-15-8-6-14(7-9-15)18-16(20)11-23-17(21)13-4-2-12(10-19)3-5-13/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate has a molecular weight of 313.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2417688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).