[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate

C20H22ClNO4 — CID 7210641

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)12-25-18-9-7-15(8-10-18)20(24)26-14(3)19(23)22-17-6-4-5-16(21)11-17/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyFNSTZTFJQLJRHP-CQSZACIVSA-N
MW375.85 g/mol
LogP4.56
Rot. Bonds7

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 7210641) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
PubChem CID7210641
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO4/c1-13(2)12-25-18-9-7-15(8-10-18)20(24)26-14(3)19(23)22-17-6-4-5-16(21)11-17/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyFNSTZTFJQLJRHP-CQSZACIVSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751650
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(morpholin-4-ium-4-ylmethyl)benzoate
CID 7768557
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 18209931
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2668604
[1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23831769
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (CID 7210641) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=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-(2-methylpropoxy)benzoate?
The InChIKey is FNSTZTFJQLJRHP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-13(2)12-25-18-9-7-15(8-10-18)20(24)26-14(3)19(23)22-17-6-4-5-16(21)11-17/h4-11,13-14H,12H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7210641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).