(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate

C17H16ClNO4 — CID 16578310

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-10(16(20)11-6-4-3-5-7-11)23-17(21)12-8-13(18)14(19)9-15(12)22-2/h3-10H,19H2,1-2H3
InChIKeyRXAQYBIIFFAYAO-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.36
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate

(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578310) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578310
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C17H16ClNO4/c1-10(16(20)11-6-4-3-5-7-11)23-17(21)12-8-13(18)14(19)9-15(12)22-2/h3-10H,19H2,1-2H3
InChIKeyRXAQYBIIFFAYAO-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414207
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
CID 102269821
[1-(azepan-1-yl)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 18091015
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7832619
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 7810802
[1-(4-butan-2-ylanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 42901253
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 55316100
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764539
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate (CID 16578310) is (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OC(C)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is RXAQYBIIFFAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-10(16(20)11-6-4-3-5-7-11)23-17(21)12-8-13(18)14(19)9-15(12)22-2/h3-10H,19H2,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate?
(1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).