methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate

C24H23ClF2NO6P — CID 87147580

IUPACmethyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCc3ccc(F)cc3F)ccc2c1
InChIInChI=1S/C24H23ClF2NO6P/c1-14(23(29)32-3)16-4-5-18-11-21(9-7-17(18)10-16)34-35(25,31)28-15(2)24(30)33-13-19-6-8-20(26)12-22(19)27/h4-12,14-15H,13H2,1-3H3,(H,28,31)/t14-,15?,35?/m0/s1
InChIKeyBLQLXOHTCFSJSB-IJTSVJOBSA-N
MW525.87 g/mol
LogP5.84
Rot. Bonds9

About methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate

methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (PubChem CID 87147580) has the molecular formula C24H23ClF2NO6P and a molecular weight of 525.87 g/mol. Its IUPAC name is methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
PubChem CID87147580
Molecular FormulaC24H23ClF2NO6P
Molecular Weight525.87 g/mol
Exact Mass525.09
IUPAC Namemethyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCc3ccc(F)cc3F)ccc2c1
InChIInChI=1S/C24H23ClF2NO6P/c1-14(23(29)32-3)16-4-5-18-11-21(9-7-17(18)10-16)34-35(25,31)28-15(2)24(30)33-13-19-6-8-20(26)12-22(19)27/h4-12,14-15H,13H2,1-3H3,(H,28,31)/t14-,15?,35?/m0/s1
InChIKeyBLQLXOHTCFSJSB-IJTSVJOBSA-N
XLogP5.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The IUPAC name of methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate (CID 87147580) is methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is COC(=O)[C@@H](C)c1ccc2cc(OP(=O)(Cl)NC(C)C(=O)OCc3ccc(F)cc3F)ccc2c1.
What is the InChIKey of methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
The InChIKey is BLQLXOHTCFSJSB-IJTSVJOBSA-N. The full InChI is InChI=1S/C24H23ClF2NO6P/c1-14(23(29)32-3)16-4-5-18-11-21(9-7-17(18)10-16)34-35(25,31)28-15(2)24(30)33-13-19-6-8-20(26)12-22(19)27/h4-12,14-15H,13H2,1-3H3,(H,28,31)/t14-,15?,35?/m0/s1.
What are the key properties of methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate?
methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate has a molecular weight of 525.87 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[6-[chloro-[[1-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]amino]phosphoryl]oxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 87147580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).