N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline

C26H32NO4P — CID 2305279

IUPACN-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
SMILESCCCCCCOc1cccc(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)c1
InChIInChI=1S/C26H32NO4P/c1-4-5-6-7-19-29-26-10-8-9-23(20-26)27-32(28,30-24-15-11-21(2)12-16-24)31-25-17-13-22(3)14-18-25/h8-18,20H,4-7,19H2,1-3H3,(H,27,28)
InChIKeyCZRDFJSXYKWGQW-UHFFFAOYSA-N
MW453.52 g/mol
LogP7.94
Rot. Bonds12

About N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline

N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline (PubChem CID 2305279) has the molecular formula C26H32NO4P and a molecular weight of 453.52 g/mol. Its IUPAC name is N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline.

Molecular Properties

Compound NameN-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
PubChem CID2305279
Molecular FormulaC26H32NO4P
Molecular Weight453.52 g/mol
Exact Mass453.21
IUPAC NameN-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
SMILESCCCCCCOc1cccc(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)c1
InChIInChI=1S/C26H32NO4P/c1-4-5-6-7-19-29-26-10-8-9-23(20-26)27-32(28,30-24-15-11-21(2)12-16-24)31-25-17-13-22(3)14-18-25/h8-18,20H,4-7,19H2,1-3H3,(H,27,28)
InChIKeyCZRDFJSXYKWGQW-UHFFFAOYSA-N
XLogP7.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-heptoxyphenyl)-4-methylbenzamide
CID 17138098
N-(3-hexoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 17094785
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
3-butoxy-N-octylaniline
CID 54800685
1,3-dihexadecoxybenzene
CID 12686834
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334

Frequently Asked Questions

What is the IUPAC name of N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline?
The IUPAC name of N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline (CID 2305279) is N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline.
What is the SMILES notation for N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline?
The canonical SMILES for N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline is CCCCCCOc1cccc(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)c1.
What is the InChIKey of N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline?
The InChIKey is CZRDFJSXYKWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32NO4P/c1-4-5-6-7-19-29-26-10-8-9-23(20-26)27-32(28,30-24-15-11-21(2)12-16-24)31-25-17-13-22(3)14-18-25/h8-18,20H,4-7,19H2,1-3H3,(H,27,28).
What are the key properties of N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline?
N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline has a molecular weight of 453.52 g/mol, XLogP of 7.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline is sourced from PubChem (CID 2305279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).