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[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate

C24H23FN2O5 — CID 38129364

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cc3ccccc3cc2NC(C)=O)cc1F
InChIInChI=1S/C24H23FN2O5/c1-15(28)26-21-12-18-7-5-4-6-17(18)11-19(21)24(30)32-14-23(29)27(2)13-16-8-9-22(31-3)20(25)10-16/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyBJCYAPFQBBMXFO-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.76
Rot. Bonds7

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate (PubChem CID 38129364) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate
PubChem CID38129364
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)c2cc3ccccc3cc2NC(C)=O)cc1F
InChIInChI=1S/C24H23FN2O5/c1-15(28)26-21-12-18-7-5-4-6-17(18)11-19(21)24(30)32-14-23(29)27(2)13-16-8-9-22(31-3)20(25)10-16/h4-12H,13-14H2,1-3H3,(H,26,28)
InChIKeyBJCYAPFQBBMXFO-UHFFFAOYSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate (CID 38129364) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate is COc1ccc(CN(C)C(=O)COC(=O)c2cc3ccccc3cc2NC(C)=O)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate?
The InChIKey is BJCYAPFQBBMXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-15(28)26-21-12-18-7-5-4-6-17(18)11-19(21)24(30)32-14-23(29)27(2)13-16-8-9-22(31-3)20(25)10-16/h4-12H,13-14H2,1-3H3,(H,26,28).
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-acetamidonaphthalene-2-carboxylate is sourced from PubChem (CID 38129364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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