(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one

C29H33NO4 — CID 71103580

IUPAC(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one
SMILESCCCCOc1ccc([C@@H]2[C@H](O)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCCCC)c1
InChIInChI=1S/C29H33NO4/c1-3-5-18-33-24-16-17-25(26(20-24)34-19-6-4-2)27-28(31)29(32)30(27)23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,20,27-28,31H,3-6,18-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyZMPUPDJJSKFNSN-IZLXSDGUSA-N
MW459.59 g/mol
LogP6.16
Rot. Bonds11

About (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one

(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one (PubChem CID 71103580) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one
PubChem CID71103580
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one
SMILESCCCCOc1ccc([C@@H]2[C@H](O)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCCCC)c1
InChIInChI=1S/C29H33NO4/c1-3-5-18-33-24-16-17-25(26(20-24)34-19-6-4-2)27-28(31)29(32)30(27)23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,20,27-28,31H,3-6,18-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyZMPUPDJJSKFNSN-IZLXSDGUSA-N
XLogP6.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one (CID 71103580) is (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one is CCCCOc1ccc([C@@H]2[C@H](O)C(=O)N2c2ccc(-c3ccccc3)cc2)c(OCCCC)c1.
What is the InChIKey of (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one?
The InChIKey is ZMPUPDJJSKFNSN-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H33NO4/c1-3-5-18-33-24-16-17-25(26(20-24)34-19-6-4-2)27-28(31)29(32)30(27)23-14-12-22(13-15-23)21-10-8-7-9-11-21/h7-17,20,27-28,31H,3-6,18-19H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one?
(3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one has a molecular weight of 459.59 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dibutoxyphenyl)-3-hydroxy-1-(4-phenylphenyl)azetidin-2-one is sourced from PubChem (CID 71103580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).