[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate

C18H17NO5 — CID 168652091

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccc(NC=O)cc2)cc1
InChIInChI=1S/C18H17NO5/c1-12(17(21)13-5-9-16(23-2)10-6-13)24-18(22)14-3-7-15(8-4-14)19-11-20/h3-12H,1-2H3,(H,19,20)
InChIKeySZWOMXPREKEJPS-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.69
Rot. Bonds7

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate (PubChem CID 168652091) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
PubChem CID168652091
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)c2ccc(NC=O)cc2)cc1
InChIInChI=1S/C18H17NO5/c1-12(17(21)13-5-9-16(23-2)10-6-13)24-18(22)14-3-7-15(8-4-14)19-11-20/h3-12H,1-2H3,(H,19,20)
InChIKeySZWOMXPREKEJPS-UHFFFAOYSA-N
XLogP2.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777198
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980322
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 7540141
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8850321
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828136
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-methoxypyridine-3-carboxylate
CID 40752744
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate (CID 168652091) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate is COc1ccc(C(=O)C(C)OC(=O)c2ccc(NC=O)cc2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate?
The InChIKey is SZWOMXPREKEJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12(17(21)13-5-9-16(23-2)10-6-13)24-18(22)14-3-7-15(8-4-14)19-11-20/h3-12H,1-2H3,(H,19,20).
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-formamidobenzoate is sourced from PubChem (CID 168652091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).