chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid

C22H21ClF2NO6P — CID 87148123

IUPACchloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid
SMILESCC(C)[C@@H](C(=O)OP(=O)(O)Cl)N(OCc1ccc(F)cc1F)Oc1cccc2ccccc12
InChIInChI=1S/C22H21ClF2NO6P/c1-14(2)21(22(27)32-33(23,28)29)26(30-13-16-10-11-17(24)12-19(16)25)31-20-9-5-7-15-6-3-4-8-18(15)20/h3-12,14,21H,13H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyFTOKDSJCAUIDGV-NRFANRHFSA-N
MW499.83 g/mol
LogP5.75
Rot. Bonds9

About chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid

chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid (PubChem CID 87148123) has the molecular formula C22H21ClF2NO6P and a molecular weight of 499.83 g/mol. Its IUPAC name is chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid
PubChem CID87148123
Molecular FormulaC22H21ClF2NO6P
Molecular Weight499.83 g/mol
Exact Mass499.08
IUPAC Namechloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid
SMILESCC(C)[C@@H](C(=O)OP(=O)(O)Cl)N(OCc1ccc(F)cc1F)Oc1cccc2ccccc12
InChIInChI=1S/C22H21ClF2NO6P/c1-14(2)21(22(27)32-33(23,28)29)26(30-13-16-10-11-17(24)12-19(16)25)31-20-9-5-7-15-6-3-4-8-18(15)20/h3-12,14,21H,13H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyFTOKDSJCAUIDGV-NRFANRHFSA-N
XLogP5.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid (CID 87148123) is chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid is CC(C)[C@@H](C(=O)OP(=O)(O)Cl)N(OCc1ccc(F)cc1F)Oc1cccc2ccccc12.
What is the InChIKey of chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid?
The InChIKey is FTOKDSJCAUIDGV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21ClF2NO6P/c1-14(2)21(22(27)32-33(23,28)29)26(30-13-16-10-11-17(24)12-19(16)25)31-20-9-5-7-15-6-3-4-8-18(15)20/h3-12,14,21H,13H2,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid?
chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid has a molecular weight of 499.83 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-[(2,4-difluorophenyl)methoxy-naphthalen-1-yloxyamino]-3-methylbutanoyl]oxyphosphinic acid is sourced from PubChem (CID 87148123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).