[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate

C24H31NO4 — CID 7574753

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C24H31NO4/c1-4-5-6-9-16-28-20-14-12-19(13-15-20)24(27)29-17-23(26)25-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,26)
InChIKeyRKALQKXTMPNIDW-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.56
Rot. Bonds11

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate (PubChem CID 7574753) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
PubChem CID7574753
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C24H31NO4/c1-4-5-6-9-16-28-20-14-12-19(13-15-20)24(27)29-17-23(26)25-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,26)
InChIKeyRKALQKXTMPNIDW-UHFFFAOYSA-N
XLogP5.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-butoxybenzoate
CID 8863539
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 2112543
4-pentoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094051
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-[2-(3-methoxyanilino)-2-oxoethoxy]benzoate
CID 16538998
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-butoxybenzoate
CID 2585299
N-(2-propan-2-ylphenyl)-4-propoxybenzamide
CID 6463952
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-ethylphenoxy)acetate
CID 9272615
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-pentoxybenzoate
CID 3884549
[2-(2-fluoroanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 42966092

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate (CID 7574753) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate?
The InChIKey is RKALQKXTMPNIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-5-6-9-16-28-20-14-12-19(13-15-20)24(27)29-17-23(26)25-22-11-8-7-10-21(22)18(2)3/h7-8,10-15,18H,4-6,9,16-17H2,1-3H3,(H,25,26).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate has a molecular weight of 397.52 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-hexoxybenzoate is sourced from PubChem (CID 7574753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).