(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

C30H26FNO4 — CID 69125274

IUPAC(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-26-9-5-4-8-23(26)27(34)17-16-25-29(32(30(25)36)21-6-2-1-3-7-21)24-15-12-20(18-28(24)35)19-10-13-22(33)14-11-19/h1-15,18,25,27,29,33-35H,16-17H2/t25-,27+,29-/m1/s1
InChIKeyAWSZZZKOUKSQCX-WGHVJBFBSA-N
MW483.54 g/mol
LogP6.12
Rot. Bonds7

About (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one

(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (PubChem CID 69125274) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
PubChem CID69125274
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO4/c31-26-9-5-4-8-23(26)27(34)17-16-25-29(32(30(25)36)21-6-2-1-3-7-21)24-15-12-20(18-28(24)35)19-10-13-22(33)14-11-19/h1-15,18,25,27,29,33-35H,16-17H2/t25-,27+,29-/m1/s1
InChIKeyAWSZZZKOUKSQCX-WGHVJBFBSA-N
XLogP6.12
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one (CID 69125274) is (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(O)cc3)cc2O)N1c1ccccc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
The InChIKey is AWSZZZKOUKSQCX-WGHVJBFBSA-N. The full InChI is InChI=1S/C30H26FNO4/c31-26-9-5-4-8-23(26)27(34)17-16-25-29(32(30(25)36)21-6-2-1-3-7-21)24-15-12-20(18-28(24)35)19-10-13-22(33)14-11-19/h1-15,18,25,27,29,33-35H,16-17H2/t25-,27+,29-/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one?
(3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one has a molecular weight of 483.54 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(4-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 69125274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).