(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one

C20H21NO5 — CID 131974459

IUPAC(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(C)c(OC)c2)[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H21NO5/c1-11-17(25-4)9-14(10-18(11)26-5)21-19(12(2)20(21)23)13-6-7-16(24-3)15(22)8-13/h6-10,19,22H,2H2,1,3-5H3/t19-/m0/s1
InChIKeyFEDFPMQSGJEOEI-IBGZPJMESA-N
MW355.39 g/mol
LogP3.37
Rot. Bonds5

About (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one

(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one (PubChem CID 131974459) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one.

Molecular Properties

Compound Name(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
PubChem CID131974459
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(C)c(OC)c2)[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C20H21NO5/c1-11-17(25-4)9-14(10-18(11)26-5)21-19(12(2)20(21)23)13-6-7-16(24-3)15(22)8-13/h6-10,19,22H,2H2,1,3-5H3/t19-/m0/s1
InChIKeyFEDFPMQSGJEOEI-IBGZPJMESA-N
XLogP3.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one?
The IUPAC name of (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one (CID 131974459) is (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one.
What is the SMILES notation for (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one?
The canonical SMILES for (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one is C=C1C(=O)N(c2cc(OC)c(C)c(OC)c2)[C@@H]1c1ccc(OC)c(O)c1.
What is the InChIKey of (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one?
The InChIKey is FEDFPMQSGJEOEI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO5/c1-11-17(25-4)9-14(10-18(11)26-5)21-19(12(2)20(21)23)13-6-7-16(24-3)15(22)8-13/h6-10,19,22H,2H2,1,3-5H3/t19-/m0/s1.
What are the key properties of (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one?
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one has a molecular weight of 355.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one is sourced from PubChem (CID 131974459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).