[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate

C24H21NO5 — CID 7284243

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H21NO5/c1-29-21-9-5-6-17(14-21)15-25-22(26)16-30-24(28)20-12-10-19(11-13-20)23(27)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeyACGIQFXZFUWPNU-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.40
Rot. Bonds8

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate (PubChem CID 7284243) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate
PubChem CID7284243
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H21NO5/c1-29-21-9-5-6-17(14-21)15-25-22(26)16-30-24(28)20-12-10-19(11-13-20)23(27)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,26)
InChIKeyACGIQFXZFUWPNU-UHFFFAOYSA-N
XLogP3.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate (CID 7284243) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate?
The InChIKey is ACGIQFXZFUWPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-21-9-5-6-17(14-21)15-25-22(26)16-30-24(28)20-12-10-19(11-13-20)23(27)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,26).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate has a molecular weight of 403.43 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-benzoylbenzoate is sourced from PubChem (CID 7284243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).