(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one

C29H21NO2 — CID 10884200

IUPAC(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@H](Oc2ccccc2)[C@@H](c2ccccc2)N1c1cccc2cc3ccccc3cc12
InChIInChI=1S/C29H21NO2/c31-29-28(32-24-15-5-2-6-16-24)27(20-10-3-1-4-11-20)30(29)26-17-9-14-23-18-21-12-7-8-13-22(21)19-25(23)26/h1-19,27-28H/t27-,28-/m1/s1
InChIKeyGSXGXTVPLXRWRE-VSGBNLITSA-N
MW415.49 g/mol
LogP6.53
Rot. Bonds4

About (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one

(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one (PubChem CID 10884200) has the molecular formula C29H21NO2 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one
PubChem CID10884200
Molecular FormulaC29H21NO2
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC Name(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one
SMILESO=C1[C@H](Oc2ccccc2)[C@@H](c2ccccc2)N1c1cccc2cc3ccccc3cc12
InChIInChI=1S/C29H21NO2/c31-29-28(32-24-15-5-2-6-16-24)27(20-10-3-1-4-11-20)30(29)26-17-9-14-23-18-21-12-7-8-13-22(21)19-25(23)26/h1-19,27-28H/t27-,28-/m1/s1
InChIKeyGSXGXTVPLXRWRE-VSGBNLITSA-N
XLogP6.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one?
The IUPAC name of (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one (CID 10884200) is (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one is O=C1[C@H](Oc2ccccc2)[C@@H](c2ccccc2)N1c1cccc2cc3ccccc3cc12.
What is the InChIKey of (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one?
The InChIKey is GSXGXTVPLXRWRE-VSGBNLITSA-N. The full InChI is InChI=1S/C29H21NO2/c31-29-28(32-24-15-5-2-6-16-24)27(20-10-3-1-4-11-20)30(29)26-17-9-14-23-18-21-12-7-8-13-22(21)19-25(23)26/h1-19,27-28H/t27-,28-/m1/s1.
What are the key properties of (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one?
(3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one has a molecular weight of 415.49 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-anthracen-1-yl-3-phenoxy-4-phenylazetidin-2-one is sourced from PubChem (CID 10884200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).