2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate

C18H18ClNO4 — CID 7571927

IUPAC2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-13(20-17(21)14-5-3-2-4-6-14)18(22)24-12-11-23-16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyXYYSUGMHKYDHMX-ZDUSSCGKSA-N
MW347.80 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate

2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate (PubChem CID 7571927) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
PubChem CID7571927
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-13(20-17(21)14-5-3-2-4-6-14)18(22)24-12-11-23-16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyXYYSUGMHKYDHMX-ZDUSSCGKSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)ethyl (2R)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575810
2-(4-chlorophenoxy)ethyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 2575812
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
butyl (2S)-2-benzamidopropanoate
CID 14654754
butyl 2-benzamidopropanoate
CID 14654753
propyl 2-benzamidopropanoate
CID 71628004
N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 39911529
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl (2S)-2-benzamidopropanoate
CID 55934865
2-(4-fluorophenoxy)ethyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885455
2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
CID 46819617
2-phenoxyethyl 2-(methylamino)propanoate
CID 62638181
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate (CID 7571927) is 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate?
The InChIKey is XYYSUGMHKYDHMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-13(20-17(21)14-5-3-2-4-6-14)18(22)24-12-11-23-16-9-7-15(19)8-10-16/h2-10,13H,11-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate?
2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate has a molecular weight of 347.80 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).