(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine

C29H26NO2P — CID 132535712

IUPAC(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine
SMILESCOc1ccc([C@@H]2[C@@H](/C=C/c3ccccc3)N2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26NO2P/c1-32-25-20-18-24(19-21-25)29-28(22-17-23-11-5-2-6-12-23)30(29)33(31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22,28-29H,1H3/b22-17+/t28-,29-,30?/m1/s1
InChIKeyIIJBBTZXXLFWTL-NFHNOTPDSA-N
MW451.51 g/mol
LogP6.06
Rot. Bonds7

About (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine

(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine (PubChem CID 132535712) has the molecular formula C29H26NO2P and a molecular weight of 451.51 g/mol. Its IUPAC name is (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine.

Molecular Properties

Compound Name(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine
PubChem CID132535712
Molecular FormulaC29H26NO2P
Molecular Weight451.51 g/mol
Exact Mass451.17
IUPAC Name(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine
SMILESCOc1ccc([C@@H]2[C@@H](/C=C/c3ccccc3)N2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H26NO2P/c1-32-25-20-18-24(19-21-25)29-28(22-17-23-11-5-2-6-12-23)30(29)33(31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22,28-29H,1H3/b22-17+/t28-,29-,30?/m1/s1
InChIKeyIIJBBTZXXLFWTL-NFHNOTPDSA-N
XLogP6.06
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
3-amino-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-(2-phenylethenyl)azetidin-2-one
CID 70501844
(3R,4S)-3-azido-1-(4-methoxyphenyl)-4-(2-phenylethenyl)azetidin-2-one
CID 18598712
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-phenylsulfanylazetidin-2-one
CID 101226583
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(4-methoxyphenyl)-(2-phenylethenyl)iodanium
CID 88650705
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455
(3S,5S,6S)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5,6-bis(4-methoxyphenyl)-1,4-dioxan-2-one
CID 11224621

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine?
The IUPAC name of (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine (CID 132535712) is (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine.
What is the SMILES notation for (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine?
The canonical SMILES for (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine is COc1ccc([C@@H]2[C@@H](/C=C/c3ccccc3)N2P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine?
The InChIKey is IIJBBTZXXLFWTL-NFHNOTPDSA-N. The full InChI is InChI=1S/C29H26NO2P/c1-32-25-20-18-24(19-21-25)29-28(22-17-23-11-5-2-6-12-23)30(29)33(31,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22,28-29H,1H3/b22-17+/t28-,29-,30?/m1/s1.
What are the key properties of (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine?
(2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine has a molecular weight of 451.51 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-diphenylphosphoryl-2-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]aziridine is sourced from PubChem (CID 132535712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).