[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate

C23H28ClNO4 — CID 5066963

IUPAC[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-6-7-14-28-20-12-9-18(10-13-20)23(27)29-17(3)22(26)25-21-15-19(24)11-8-16(21)2/h8-13,15,17H,4-7,14H2,1-3H3,(H,25,26)
InChIKeyXVAYITKUBVFUSL-UHFFFAOYSA-N
MW417.93 g/mol
LogP5.79
Rot. Bonds10

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate (PubChem CID 5066963) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
PubChem CID5066963
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C23H28ClNO4/c1-4-5-6-7-14-28-20-12-9-18(10-13-20)23(27)29-17(3)22(26)25-21-15-19(24)11-8-16(21)2/h8-13,15,17H,4-7,14H2,1-3H3,(H,25,26)
InChIKeyXVAYITKUBVFUSL-UHFFFAOYSA-N
XLogP5.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.93
LogP ≤ 55.79
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

(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678644
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)sulfanylacetate
CID 8943929
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283472
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
N-(2-amino-5-chlorophenyl)-2-pentoxypropanamide
CID 43274945
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate?
The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate (CID 5066963) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate.
What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate?
The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate?
The InChIKey is XVAYITKUBVFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-4-5-6-7-14-28-20-12-9-18(10-13-20)23(27)29-17(3)22(26)25-21-15-19(24)11-8-16(21)2/h8-13,15,17H,4-7,14H2,1-3H3,(H,25,26).
What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate?
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate has a molecular weight of 417.93 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate is sourced from PubChem (CID 5066963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).