[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate

C20H22ClNO5 — CID 7146984

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO5/c1-14(20(24)22-16-6-3-5-15(21)13-16)27-19(23)7-4-12-26-18-10-8-17(25-2)9-11-18/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyNXOQXSGTEWVOMJ-CQSZACIVSA-N
MW391.85 g/mol
LogP4.08
Rot. Bonds9

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate (PubChem CID 7146984) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
PubChem CID7146984
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO5/c1-14(20(24)22-16-6-3-5-15(21)13-16)27-19(23)7-4-12-26-18-10-8-17(25-2)9-11-18/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,22,24)/t14-/m1/s1
InChIKeyNXOQXSGTEWVOMJ-CQSZACIVSA-N
XLogP4.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147098
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147758
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
N-(3-chlorophenyl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207322
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
N-[2-(3-chloroanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)-N-methylbutanamide
CID 38624172
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199740
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7486872

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate (CID 7146984) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
The InChIKey is NXOQXSGTEWVOMJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-14(20(24)22-16-6-3-5-15(21)13-16)27-19(23)7-4-12-26-18-10-8-17(25-2)9-11-18/h3,5-6,8-11,13-14H,4,7,12H2,1-2H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate has a molecular weight of 391.85 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 7146984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).