(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid

C26H27N2O9P — CID 87063316

IUPAC(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
SMILESCc1ccccc1OP(=O)(O)CCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27N2O9P/c1-19-7-5-6-10-24(19)37-38(33,34)16-15-23(25(29)35-17-20-8-3-2-4-9-20)27-26(30)36-18-21-11-13-22(14-12-21)28(31)32/h2-14,23H,15-18H2,1H3,(H,27,30)(H,33,34)
InChIKeyJFKHTTQJNCSICS-UHFFFAOYSA-N
MW542.48 g/mol
LogP4.90
Rot. Bonds12

About (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid

(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid (PubChem CID 87063316) has the molecular formula C26H27N2O9P and a molecular weight of 542.48 g/mol. Its IUPAC name is (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid.

Molecular Properties

Compound Name(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
PubChem CID87063316
Molecular FormulaC26H27N2O9P
Molecular Weight542.48 g/mol
Exact Mass542.15
IUPAC Name(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
SMILESCc1ccccc1OP(=O)(O)CCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H27N2O9P/c1-19-7-5-6-10-24(19)37-38(33,34)16-15-23(25(29)35-17-20-8-3-2-4-9-20)27-26(30)36-18-21-11-13-22(14-12-21)28(31)32/h2-14,23H,15-18H2,1H3,(H,27,30)(H,33,34)
InChIKeyJFKHTTQJNCSICS-UHFFFAOYSA-N
XLogP4.90
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2-methyl-3-nitrophenoxy)-[4-oxo-4-phenylmethoxy-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid
CID 87063300
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280

Frequently Asked Questions

What is the IUPAC name of (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid?
The IUPAC name of (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid (CID 87063316) is (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid.
What is the SMILES notation for (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid?
The canonical SMILES for (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid is Cc1ccccc1OP(=O)(O)CCC(NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid?
The InChIKey is JFKHTTQJNCSICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O9P/c1-19-7-5-6-10-24(19)37-38(33,34)16-15-23(25(29)35-17-20-8-3-2-4-9-20)27-26(30)36-18-21-11-13-22(14-12-21)28(31)32/h2-14,23H,15-18H2,1H3,(H,27,30)(H,33,34).
What are the key properties of (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid?
(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid has a molecular weight of 542.48 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid is sourced from PubChem (CID 87063316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).