1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol

C37H36NO5P — CID 67702307

IUPAC1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESO=PC(Oc1ccc(CCNCC(O)COc2ccc(OCc3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36NO5P/c39-33(28-42-35-22-20-34(21-23-35)41-27-30-10-4-1-5-11-30)26-38-25-24-29-16-18-36(19-17-29)43-37(44-40,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-23,33,38-39H,24-28H2
InChIKeyHSWLHHOINCCGNG-UHFFFAOYSA-N
MW605.67 g/mol
LogP7.41
Rot. Bonds16

About 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol

1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol (PubChem CID 67702307) has the molecular formula C37H36NO5P and a molecular weight of 605.67 g/mol. Its IUPAC name is 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
PubChem CID67702307
Molecular FormulaC37H36NO5P
Molecular Weight605.67 g/mol
Exact Mass605.23
IUPAC Name1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
SMILESO=PC(Oc1ccc(CCNCC(O)COc2ccc(OCc3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36NO5P/c39-33(28-42-35-22-20-34(21-23-35)41-27-30-10-4-1-5-11-30)26-38-25-24-29-16-18-36(19-17-29)43-37(44-40,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-23,33,38-39H,24-28H2
InChIKeyHSWLHHOINCCGNG-UHFFFAOYSA-N
XLogP7.41
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 57.41
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'}

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Related Compounds

N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293
N-[5-[3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]propane-2-sulfonamide
CID 57220652
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
4-[[4-[2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenoxy]propyl]amino]ethyl]phenoxy]methyl]benzoic acid
CID 54439100
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432
1,3-bis(4-phenylmethoxyphenoxy)propan-2-ol
CID 3030941
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol (CID 67702307) is 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol is O=PC(Oc1ccc(CCNCC(O)COc2ccc(OCc3ccccc3)cc2)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
The InChIKey is HSWLHHOINCCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36NO5P/c39-33(28-42-35-22-20-34(21-23-35)41-27-30-10-4-1-5-11-30)26-38-25-24-29-16-18-36(19-17-29)43-37(44-40,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-23,33,38-39H,24-28H2.
What are the key properties of 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol?
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol has a molecular weight of 605.67 g/mol, XLogP of 7.41, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 67702307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).