[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate

C18H16INO4 — CID 2505187

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H16INO4/c1-11(21)13-5-9-16(10-6-13)20-17(22)12(2)24-18(23)14-3-7-15(19)8-4-14/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyMZPSOQDQFURUIX-LBPRGKRZSA-N
MW437.23 g/mol
LogP3.68
Rot. Bonds5

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

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate (PubChem CID 2505187) has the molecular formula C18H16INO4 and a molecular weight of 437.23 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
PubChem CID2505187
Molecular FormulaC18H16INO4
Molecular Weight437.23 g/mol
Exact Mass437.01
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C18H16INO4/c1-11(21)13-5-9-16(10-6-13)20-17(22)12(2)24-18(23)14-3-7-15(19)8-4-14/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyMZPSOQDQFURUIX-LBPRGKRZSA-N
XLogP3.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 2380101
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
(2R)-N-(4-acetylphenyl)-2-(4-iodophenoxy)propanamide
CID 1222649
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 42966115
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562778
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 16520835
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 3549447
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate (CID 2505187) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The InChIKey is MZPSOQDQFURUIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16INO4/c1-11(21)13-5-9-16(10-6-13)20-17(22)12(2)24-18(23)14-3-7-15(19)8-4-14/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate has a molecular weight of 437.23 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 2505187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).