(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one

C20H22BrNO4 — CID 71098030

IUPAC(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
SMILESCCCCOc1cc(Br)ccc1[C@@H]1[C@H](O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-4-11-26-17-12-13(21)5-10-16(17)18-19(23)20(24)22(18)14-6-8-15(25-2)9-7-14/h5-10,12,18-19,23H,3-4,11H2,1-2H3/t18-,19+/m1/s1
InChIKeyZQGPZPYPLXXOKR-MOPGFXCFSA-N
MW420.30 g/mol
LogP4.09
Rot. Bonds7

About (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one

(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one (PubChem CID 71098030) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
PubChem CID71098030
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
SMILESCCCCOc1cc(Br)ccc1[C@@H]1[C@H](O)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H22BrNO4/c1-3-4-11-26-17-12-13(21)5-10-16(17)18-19(23)20(24)22(18)14-6-8-15(25-2)9-7-14/h5-10,12,18-19,23H,3-4,11H2,1-2H3/t18-,19+/m1/s1
InChIKeyZQGPZPYPLXXOKR-MOPGFXCFSA-N
XLogP4.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one (CID 71098030) is (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one is CCCCOc1cc(Br)ccc1[C@@H]1[C@H](O)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is ZQGPZPYPLXXOKR-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-3-4-11-26-17-12-13(21)5-10-16(17)18-19(23)20(24)22(18)14-6-8-15(25-2)9-7-14/h5-10,12,18-19,23H,3-4,11H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one?
(3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 420.30 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromo-2-butoxyphenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 71098030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).