(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one

C26H26N2O4 — CID 10365392

IUPAC(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(/C=N/N2C(=O)[C@@](C)(OCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(32-18-20-7-5-4-6-8-20)24(21-11-15-23(31-3)16-12-21)28(25(26)29)27-17-19-9-13-22(30-2)14-10-19/h4-17,24H,18H2,1-3H3/b27-17+/t24-,26+/m1/s1
InChIKeyMRFWQCAIUBXVNK-UHJXFMSOSA-N
MW430.50 g/mol
LogP4.60
Rot. Bonds8

About (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one

(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one (PubChem CID 10365392) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one
PubChem CID10365392
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(/C=N/N2C(=O)[C@@](C)(OCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H26N2O4/c1-26(32-18-20-7-5-4-6-8-20)24(21-11-15-23(31-3)16-12-21)28(25(26)29)27-17-19-9-13-22(30-2)14-10-19/h4-17,24H,18H2,1-3H3/b27-17+/t24-,26+/m1/s1
InChIKeyMRFWQCAIUBXVNK-UHJXFMSOSA-N
XLogP4.60
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one (CID 10365392) is (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one is COc1ccc(/C=N/N2C(=O)[C@@](C)(OCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one?
The InChIKey is MRFWQCAIUBXVNK-UHJXFMSOSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-26(32-18-20-7-5-4-6-8-20)24(21-11-15-23(31-3)16-12-21)28(25(26)29)27-17-19-9-13-22(30-2)14-10-19/h4-17,24H,18H2,1-3H3/b27-17+/t24-,26+/m1/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one?
(3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one has a molecular weight of 430.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-1-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10365392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).