N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

C29H32NO3P — CID 69353942

IUPACN-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCCP(=O)(CC)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)c(C)c1
InChIInChI=1S/C29H32NO3P/c1-5-34(32,6-2)26-12-13-27(21(4)17-26)30-29(31)24-15-16-33-28-14-11-23(18-25(28)19-24)22-9-7-20(3)8-10-22/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,31)
InChIKeyMCSNMNJIZKOPBX-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.80
Rot. Bonds6

About N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide

N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (PubChem CID 69353942) has the molecular formula C29H32NO3P and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
PubChem CID69353942
Molecular FormulaC29H32NO3P
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC NameN-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
SMILESCCP(=O)(CC)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)c(C)c1
InChIInChI=1S/C29H32NO3P/c1-5-34(32,6-2)26-12-13-27(21(4)17-26)30-29(31)24-15-16-33-28-14-11-23(18-25(28)19-24)22-9-7-20(3)8-10-22/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,31)
InChIKeyMCSNMNJIZKOPBX-UHFFFAOYSA-N
XLogP6.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The IUPAC name of N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide (CID 69353942) is N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is CCP(=O)(CC)c1ccc(NC(=O)C2=Cc3cc(-c4ccc(C)cc4)ccc3OCC2)c(C)c1.
What is the InChIKey of N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
The InChIKey is MCSNMNJIZKOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO3P/c1-5-34(32,6-2)26-12-13-27(21(4)17-26)30-29(31)24-15-16-33-28-14-11-23(18-25(28)19-24)22-9-7-20(3)8-10-22/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,31).
What are the key properties of N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide?
N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-diethylphosphoryl-2-methylphenyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 69353942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).