(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C25H24BrNO5 — CID 162644469

IUPAC(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C25H24BrNO5/c1-29-19-11-10-16(12-18(19)26)23-22(15-8-6-5-7-9-15)25(28)27(23)17-13-20(30-2)24(32-4)21(14-17)31-3/h5-14,22-23H,1-4H3/t22-,23-/m0/s1
InChIKeyDZPOPTNHYMBERG-GOTSBHOMSA-N
MW498.37 g/mol
LogP5.36
Rot. Bonds7

About (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 162644469) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID162644469
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C25H24BrNO5/c1-29-19-11-10-16(12-18(19)26)23-22(15-8-6-5-7-9-15)25(28)27(23)17-13-20(30-2)24(32-4)21(14-17)31-3/h5-14,22-23H,1-4H3/t22-,23-/m0/s1
InChIKeyDZPOPTNHYMBERG-GOTSBHOMSA-N
XLogP5.36
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 162644469) is (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@H]2[C@H](c3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is DZPOPTNHYMBERG-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H24BrNO5/c1-29-19-11-10-16(12-18(19)26)23-22(15-8-6-5-7-9-15)25(28)27(23)17-13-20(30-2)24(32-4)21(14-17)31-3/h5-14,22-23H,1-4H3/t22-,23-/m0/s1.
What are the key properties of (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 498.37 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 162644469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).