[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate

C20H22N2O5 — CID 583597

IUPAC[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)OCC(=NO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-19(23)21-16-9-5-15(6-10-16)20(24)27-13-18(22-25)14-7-11-17(26-2)12-8-14/h5-12,25H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyMVBHSANJWBEPPE-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.47
Rot. Bonds8

About [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate

[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate (PubChem CID 583597) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate.

Molecular Properties

Compound Name[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
PubChem CID583597
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
SMILESCCCC(=O)Nc1ccc(C(=O)OCC(=NO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-19(23)21-16-9-5-15(6-10-16)20(24)27-13-18(22-25)14-7-11-17(26-2)12-8-14/h5-12,25H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyMVBHSANJWBEPPE-UHFFFAOYSA-N
XLogP3.47
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 22992451
4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 74014468
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
N-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]butanamide
CID 17202461
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]butanamide
CID 1011747
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
ethyl 4-[acetyl-[3-(4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113133372

Frequently Asked Questions

What is the IUPAC name of [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate?
The IUPAC name of [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate (CID 583597) is [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate.
What is the SMILES notation for [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate?
The canonical SMILES for [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate is CCCC(=O)Nc1ccc(C(=O)OCC(=NO)c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate?
The InChIKey is MVBHSANJWBEPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-4-19(23)21-16-9-5-15(6-10-16)20(24)27-13-18(22-25)14-7-11-17(26-2)12-8-14/h5-12,25H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate?
[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate has a molecular weight of 370.41 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate is sourced from PubChem (CID 583597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).