(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid

C12H15ClNO5P — CID 130280548

IUPAC(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
SMILESC=C[C@H](NP(=O)(O)Oc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C12H15ClNO5P/c1-3-11(12(15)18-4-2)14-20(16,17)19-10-7-5-9(13)6-8-10/h3,5-8,11H,1,4H2,2H3,(H2,14,16,17)/t11-/m0/s1
InChIKeyBFPGNNPKRJBLDP-NSHDSACASA-N
MW319.68 g/mol
LogP2.53
Rot. Bonds7

About (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid

(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid (PubChem CID 130280548) has the molecular formula C12H15ClNO5P and a molecular weight of 319.68 g/mol. Its IUPAC name is (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid.

Molecular Properties

Compound Name(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
PubChem CID130280548
Molecular FormulaC12H15ClNO5P
Molecular Weight319.68 g/mol
Exact Mass319.04
IUPAC Name(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
SMILESC=C[C@H](NP(=O)(O)Oc1ccc(Cl)cc1)C(=O)OCC
InChIInChI=1S/C12H15ClNO5P/c1-3-11(12(15)18-4-2)14-20(16,17)19-10-7-5-9(13)6-8-10/h3,5-8,11H,1,4H2,2H3,(H2,14,16,17)/t11-/m0/s1
InChIKeyBFPGNNPKRJBLDP-NSHDSACASA-N
XLogP2.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.68
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
(3-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69006691
ethyl 2-(4-chloroanilino)-3-oxopropanoate
CID 87962411
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
ethyl 2-[(4-chlorophenyl)peroxy-ethoxyphosphoryl]propanoate
CID 18794831
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
(2-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69010591
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
CID 11436840
methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
CID 143327902
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid?
The IUPAC name of (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid (CID 130280548) is (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid.
What is the SMILES notation for (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid?
The canonical SMILES for (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid is C=C[C@H](NP(=O)(O)Oc1ccc(Cl)cc1)C(=O)OCC.
What is the InChIKey of (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid?
The InChIKey is BFPGNNPKRJBLDP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClNO5P/c1-3-11(12(15)18-4-2)14-20(16,17)19-10-7-5-9(13)6-8-10/h3,5-8,11H,1,4H2,2H3,(H2,14,16,17)/t11-/m0/s1.
What are the key properties of (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid?
(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid has a molecular weight of 319.68 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid is sourced from PubChem (CID 130280548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).