(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate

C15H11Cl2NO5 — CID 1013718

IUPAC(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2NO5/c1-9(22-13-7-6-10(16)8-11(13)17)15(19)23-14-5-3-2-4-12(14)18(20)21/h2-9H,1H3/t9-/m0/s1
InChIKeyWIPNJRQJWDJSGO-VIFPVBQESA-N
MW356.16 g/mol
LogP4.27
Rot. Bonds5

About (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate

(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 1013718) has the molecular formula C15H11Cl2NO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID1013718
Molecular FormulaC15H11Cl2NO5
Molecular Weight356.16 g/mol
Exact Mass355.00
IUPAC Name(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2NO5/c1-9(22-13-7-6-10(16)8-11(13)17)15(19)23-14-5-3-2-4-12(14)18(20)21/h2-9H,1H3/t9-/m0/s1
InChIKeyWIPNJRQJWDJSGO-VIFPVBQESA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-phenylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 5132918
2,4-dichloro-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206008
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2-methoxy-4-methylphenyl) 2-(2,4-dichlorophenoxy)propanoate
CID 4876645
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
(2-methoxyphenyl) 2-(2,4,5-trichlorophenoxy)propanoate
CID 3641966
(4-methoxy-2-nitrophenyl) 2-(2-chloro-5-methylphenoxy)propanoate
CID 55792670
(2-amino-2-oxoethyl) (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862593
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 1013718) is (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is WIPNJRQJWDJSGO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H11Cl2NO5/c1-9(22-13-7-6-10(16)8-11(13)17)15(19)23-14-5-3-2-4-12(14)18(20)21/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate?
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 356.16 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 1013718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).