ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate

C29H28NO3P — CID 11477229

IUPACethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccc(OC)cc2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28NO3P/c1-3-33-29(31)23-16-14-22(15-17-23)28(30-24-18-20-25(32-2)21-19-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-21,28,30H,3H2,1-2H3
InChIKeyKCIGUZNKWCXABZ-UHFFFAOYSA-N
MW469.52 g/mol
LogP6.12
Rot. Bonds9

About ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate

ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate (PubChem CID 11477229) has the molecular formula C29H28NO3P and a molecular weight of 469.52 g/mol. Its IUPAC name is ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
PubChem CID11477229
Molecular FormulaC29H28NO3P
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Nameethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Nc2ccc(OC)cc2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H28NO3P/c1-3-33-29(31)23-16-14-22(15-17-23)28(30-24-18-20-25(32-2)21-19-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-21,28,30H,3H2,1-2H3
InChIKeyKCIGUZNKWCXABZ-UHFFFAOYSA-N
XLogP6.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate
CID 4968724
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
2,3-diethylbutanedioic acid;ethyl 4-methoxybenzoate
CID 175299226
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethane;ethyl 4-[[2-(3,5-dimethoxyphenyl)-3-phenylpropyl]amino]benzoate
CID 177366328
ethyl 4-[3-(4-methoxyphenoxy)propanoylamino]benzoate
CID 974922
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
sodium [(4-ethoxycarbonylanilino)-phenylmethyl]-hydroxy-oxophosphanium
CID 10450026
(4-ethoxycarbonylphenyl)-triphenylphosphanium chloride
CID 86174143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate?
The IUPAC name of ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate (CID 11477229) is ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate?
The canonical SMILES for ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate is CCOC(=O)c1ccc(C(Nc2ccc(OC)cc2)P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate?
The InChIKey is KCIGUZNKWCXABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NO3P/c1-3-33-29(31)23-16-14-22(15-17-23)28(30-24-18-20-25(32-2)21-19-24)34(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-21,28,30H,3H2,1-2H3.
What are the key properties of ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate?
ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate has a molecular weight of 469.52 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[diphenylphosphanyl-(4-methoxyanilino)methyl]benzoate is sourced from PubChem (CID 11477229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).