benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H22ClF3NO5P — CID 146655074

IUPACbenzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1c(Cl)cccc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C27H22ClF3NO5P/c1-18(26(33)35-17-19-9-3-2-4-10-19)32-38(34,36-24-16-7-12-20-11-5-6-13-21(20)24)37-25-22(27(29,30)31)14-8-15-23(25)28/h2-16,18H,17H2,1H3,(H,32,34)/t18-,38?/m0/s1
InChIKeyPWQRPBWOZPZVOT-GXWMPHIDSA-N
MW563.90 g/mol
LogP7.80
Rot. Bonds9

About benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 146655074) has the molecular formula C27H22ClF3NO5P and a molecular weight of 563.90 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID146655074
Molecular FormulaC27H22ClF3NO5P
Molecular Weight563.90 g/mol
Exact Mass563.09
IUPAC Namebenzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1c(Cl)cccc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C27H22ClF3NO5P/c1-18(26(33)35-17-19-9-3-2-4-10-19)32-38(34,36-24-16-7-12-20-11-5-6-13-21(20)24)37-25-22(27(29,30)31)14-8-15-23(25)28/h2-16,18H,17H2,1H3,(H,32,34)/t18-,38?/m0/s1
InChIKeyPWQRPBWOZPZVOT-GXWMPHIDSA-N
XLogP7.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.90
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 146655073
benzyl (2S)-2-[[[2-bromo-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-bromo-2-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 160531392
benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
benzyl (2S)-2-[[[2-chloro-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-iodo-6-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-iodo-2-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-iodo-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate
CID 157472549
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
(2S)-2-[[naphthalen-1-yloxy-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoic acid
CID 138491690
benzyl 3-[chloro(naphthalen-1-yloxy)phosphoryl]-2-methylpropanoate
CID 76786008
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
CID 145274356
benzyl (2S)-2-[[[(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 147783238
benzyl (2S)-2-[[[(2R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxy-2,3-dihydrofuran-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 142495798
benzyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 71525151

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 146655074) is benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1c(Cl)cccc1C(F)(F)F)Oc1cccc2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is PWQRPBWOZPZVOT-GXWMPHIDSA-N. The full InChI is InChI=1S/C27H22ClF3NO5P/c1-18(26(33)35-17-19-9-3-2-4-10-19)32-38(34,36-24-16-7-12-20-11-5-6-13-21(20)24)37-25-22(27(29,30)31)14-8-15-23(25)28/h2-16,18H,17H2,1H3,(H,32,34)/t18-,38?/m0/s1.
What are the key properties of benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?
benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 563.90 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 146655074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).