[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid

C26H23N2O6P — CID 11799246

IUPAC[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid
SMILESO=C(NC(Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)c1ccccc1)OCc1ccc2ccccc2c1
InChIInChI=1S/C26H23N2O6P/c29-26(34-18-20-10-13-21-6-4-5-7-22(21)16-20)27-25(35(32,33)24-8-2-1-3-9-24)17-19-11-14-23(15-12-19)28(30)31/h1-16,25H,17-18H2,(H,27,29)(H,32,33)
InChIKeyLIUFQOLPYVSUMK-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.14
Rot. Bonds8

About [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid

[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid (PubChem CID 11799246) has the molecular formula C26H23N2O6P and a molecular weight of 490.45 g/mol. Its IUPAC name is [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid.

Molecular Properties

Compound Name[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid
PubChem CID11799246
Molecular FormulaC26H23N2O6P
Molecular Weight490.45 g/mol
Exact Mass490.13
IUPAC Name[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid
SMILESO=C(NC(Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)c1ccccc1)OCc1ccc2ccccc2c1
InChIInChI=1S/C26H23N2O6P/c29-26(34-18-20-10-13-21-6-4-5-7-22(21)16-20)27-25(35(32,33)24-8-2-1-3-9-24)17-19-11-14-23(15-12-19)28(30)31/h1-16,25H,17-18H2,(H,27,29)(H,32,33)
InChIKeyLIUFQOLPYVSUMK-UHFFFAOYSA-N
XLogP5.14
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid?
The IUPAC name of [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid (CID 11799246) is [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid.
What is the SMILES notation for [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid?
The canonical SMILES for [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid is O=C(NC(Cc1ccc([N+](=O)[O-])cc1)P(=O)(O)c1ccccc1)OCc1ccc2ccccc2c1.
What is the InChIKey of [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid?
The InChIKey is LIUFQOLPYVSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O6P/c29-26(34-18-20-10-13-21-6-4-5-7-22(21)16-20)27-25(35(32,33)24-8-2-1-3-9-24)17-19-11-14-23(15-12-19)28(30)31/h1-16,25H,17-18H2,(H,27,29)(H,32,33).
What are the key properties of [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid?
[1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid has a molecular weight of 490.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-2-ylmethoxycarbonylamino)-2-(4-nitrophenyl)ethyl]-phenylphosphinic acid is sourced from PubChem (CID 11799246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).