(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C20H22ClNO6 — CID 162667268

IUPAC(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](CCl)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H22ClNO6/c1-25-15-6-5-11(7-14(15)23)18-13(10-21)20(24)22(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,23H,10H2,1-4H3/t13-,18-/m0/s1
InChIKeyKSDWMPSZBFEYCC-UGSOOPFHSA-N
MW407.85 g/mol
LogP3.37
Rot. Bonds7

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

(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 162667268) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID162667268
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@H]2[C@H](CCl)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C20H22ClNO6/c1-25-15-6-5-11(7-14(15)23)18-13(10-21)20(24)22(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,23H,10H2,1-4H3/t13-,18-/m0/s1
InChIKeyKSDWMPSZBFEYCC-UGSOOPFHSA-N
XLogP3.37
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 162667268) is (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@H]2[C@H](CCl)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is KSDWMPSZBFEYCC-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-25-15-6-5-11(7-14(15)23)18-13(10-21)20(24)22(18)12-8-16(26-2)19(28-4)17(9-12)27-3/h5-9,13,18,23H,10H2,1-4H3/t13-,18-/m0/s1.
What are the key properties of (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 407.85 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 162667268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).