(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate

C20H17ClF2NO4P — CID 87147738

IUPAC(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccc(F)cc1F
InChIInChI=1S/C20H17ClF2NO4P/c1-13(20(25)27-12-15-9-10-16(22)11-18(15)23)24-29(21,26)28-19-8-4-6-14-5-2-3-7-17(14)19/h2-11,13H,12H2,1H3,(H,24,26)/t13-,29?/m0/s1
InChIKeyKXLXRNONNUVVNH-OOBPLEAZSA-N
MW439.78 g/mol
LogP5.57
Rot. Bonds7

About (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate

(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate (PubChem CID 87147738) has the molecular formula C20H17ClF2NO4P and a molecular weight of 439.78 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
PubChem CID87147738
Molecular FormulaC20H17ClF2NO4P
Molecular Weight439.78 g/mol
Exact Mass439.06
IUPAC Name(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccc(F)cc1F
InChIInChI=1S/C20H17ClF2NO4P/c1-13(20(25)27-12-15-9-10-16(22)11-18(15)23)24-29(21,26)28-19-8-4-6-14-5-2-3-7-17(14)19/h2-11,13H,12H2,1H3,(H,24,26)/t13-,29?/m0/s1
InChIKeyKXLXRNONNUVVNH-OOBPLEAZSA-N
XLogP5.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.78
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The IUPAC name of (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate (CID 87147738) is (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate.
What is the SMILES notation for (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The canonical SMILES for (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(Cl)Oc1cccc2ccccc12)C(=O)OCc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
The InChIKey is KXLXRNONNUVVNH-OOBPLEAZSA-N. The full InChI is InChI=1S/C20H17ClF2NO4P/c1-13(20(25)27-12-15-9-10-16(22)11-18(15)23)24-29(21,26)28-19-8-4-6-14-5-2-3-7-17(14)19/h2-11,13H,12H2,1H3,(H,24,26)/t13-,29?/m0/s1.
What are the key properties of (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate?
(2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate has a molecular weight of 439.78 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 87147738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).