[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate

C27H23NO5 — CID 4104730

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2cc3ccccc3cc2OC)c2ccccc2)c1
InChIInChI=1S/C27H23NO5/c1-31-22-14-8-13-21(17-22)28-26(29)25(18-9-4-3-5-10-18)33-27(30)23-15-19-11-6-7-12-20(19)16-24(23)32-2/h3-17,25H,1-2H3,(H,28,29)
InChIKeyVTIHWPIWRXROGL-UHFFFAOYSA-N
MW441.48 g/mol
LogP5.39
Rot. Bonds7

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 4104730) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID4104730
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cccc(NC(=O)C(OC(=O)c2cc3ccccc3cc2OC)c2ccccc2)c1
InChIInChI=1S/C27H23NO5/c1-31-22-14-8-13-21(17-22)28-26(29)25(18-9-4-3-5-10-18)33-27(30)23-15-19-11-6-7-12-20(19)16-24(23)32-2/h3-17,25H,1-2H3,(H,28,29)
InChIKeyVTIHWPIWRXROGL-UHFFFAOYSA-N
XLogP5.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-dimethoxybenzoate
CID 2513216
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 2515766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 42901130
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7486114
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 2515095
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-methylbenzoate
CID 4803163
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 4-hydroxybenzoate
CID 2624663
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2342352
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate (CID 4104730) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate is COc1cccc(NC(=O)C(OC(=O)c2cc3ccccc3cc2OC)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is VTIHWPIWRXROGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c1-31-22-14-8-13-21(17-22)28-26(29)25(18-9-4-3-5-10-18)33-27(30)23-15-19-11-6-7-12-20(19)16-24(23)32-2/h3-17,25H,1-2H3,(H,28,29).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 4104730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).