2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate

C27H34NO6P — CID 67989505

IUPAC2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate
SMILESCOc1ccc(C(NCCOCCOP(=O)(O)OC(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H34NO6P/c1-22(2)34-35(29,30)33-21-20-32-19-18-28-27(23-10-6-4-7-11-23,24-12-8-5-9-13-24)25-14-16-26(31-3)17-15-25/h4-17,22,28H,18-21H2,1-3H3,(H,29,30)
InChIKeyCDXJJQMKJGVPMJ-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.14
Rot. Bonds14

About 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate

2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate (PubChem CID 67989505) has the molecular formula C27H34NO6P and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate
PubChem CID67989505
Molecular FormulaC27H34NO6P
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate
SMILESCOc1ccc(C(NCCOCCOP(=O)(O)OC(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H34NO6P/c1-22(2)34-35(29,30)33-21-20-32-19-18-28-27(23-10-6-4-7-11-23,24-12-8-5-9-13-24)25-14-16-26(31-3)17-15-25/h4-17,22,28H,18-21H2,1-3H3,(H,29,30)
InChIKeyCDXJJQMKJGVPMJ-UHFFFAOYSA-N
XLogP5.14
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 51341052
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 51341053
1,3-bis[[(4-methoxyphenyl)-diphenylmethyl]amino]propan-2-ol
CID 10579918
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-diphenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 15218076
4-[3-[2-[2-[3-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 51340441
N-benzyl-1,1-bis(4-methoxyphenyl)-1-phenylmethan(15N)amine
CID 11795851
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]-N-(4-methylphenyl)hexanamide
CID 174050739
[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] acetate
CID 18611191
(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-3-hydroxybutanoic acid
CID 175799050
N-[di(propan-2-yloxy)phosphoryl-phenylmethyl]-4-methoxybenzamide
CID 101452186
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
methyl 2-di(propan-2-yloxy)phosphoryl-2-hydroxy-2-(4-methoxyphenyl)acetate
CID 102113865

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate?
The IUPAC name of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate (CID 67989505) is 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate?
The canonical SMILES for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate is COc1ccc(C(NCCOCCOP(=O)(O)OC(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate?
The InChIKey is CDXJJQMKJGVPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34NO6P/c1-22(2)34-35(29,30)33-21-20-32-19-18-28-27(23-10-6-4-7-11-23,24-12-8-5-9-13-24)25-14-16-26(31-3)17-15-25/h4-17,22,28H,18-21H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate?
2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate has a molecular weight of 499.54 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]ethoxy]ethyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 67989505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).