benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate

C22H18ClNO3 — CID 6975658

IUPACbenzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
SMILESO=C(Nc1ccc(Cl)cc1)[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H18ClNO3/c23-18-11-13-19(14-12-18)24-21(25)20(17-9-5-2-6-10-17)22(26)27-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,25)/t20-/m1/s1
InChIKeySPQLVUQQLPWZSE-HXUWFJFHSA-N
MW379.84 g/mol
LogP4.81
Rot. Bonds6

About benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate

benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate (PubChem CID 6975658) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
PubChem CID6975658
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Namebenzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
SMILESO=C(Nc1ccc(Cl)cc1)[C@H](C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H18ClNO3/c23-18-11-13-19(14-12-18)24-21(25)20(17-9-5-2-6-10-17)22(26)27-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,25)/t20-/m1/s1
InChIKeySPQLVUQQLPWZSE-HXUWFJFHSA-N
XLogP4.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
ethyl 3-anilino-3-oxo-2-phenylpropanoate
CID 10062364
2-amino-N-(4-chlorophenyl)-2-phenylacetamide
CID 24702199
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-4-phenylbutanamide
CID 67010614
(2S)-2-amino-N-[4-(4-chlorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009405
benzyl 3-(2,6-dichlorophenyl)-3-oxo-2-phenylpropanoate
CID 18515070
(2S)-2-(4-chlorophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 9233741
2-benzylsulfanyl-N-(4-chlorophenyl)benzamide
CID 1313702
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821780
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The IUPAC name of benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate (CID 6975658) is benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The canonical SMILES for benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate is O=C(Nc1ccc(Cl)cc1)[C@H](C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
The InChIKey is SPQLVUQQLPWZSE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClNO3/c23-18-11-13-19(14-12-18)24-21(25)20(17-9-5-2-6-10-17)22(26)27-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,25)/t20-/m1/s1.
What are the key properties of benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate?
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate has a molecular weight of 379.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 6975658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).