[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

C21H23NO5 — CID 42966115

IUPAC[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-4-13-26-19-11-7-17(8-12-19)21(25)27-15(3)20(24)22-18-9-5-16(6-10-18)14(2)23/h5-12,15H,4,13H2,1-3H3,(H,22,24)
InChIKeyOGSIXBLNAVITAD-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.86
Rot. Bonds8

About [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 42966115) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID42966115
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H23NO5/c1-4-13-26-19-11-7-17(8-12-19)21(25)27-15(3)20(24)22-18-9-5-16(6-10-18)14(2)23/h5-12,15H,4,13H2,1-3H3,(H,22,24)
InChIKeyOGSIXBLNAVITAD-UHFFFAOYSA-N
XLogP3.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 2505187
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211789
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (CID 42966115) is [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is OGSIXBLNAVITAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-13-26-19-11-7-17(8-12-19)21(25)27-15(3)20(24)22-18-9-5-16(6-10-18)14(2)23/h5-12,15H,4,13H2,1-3H3,(H,22,24).
What are the key properties of [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 369.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 42966115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).