(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride

C17H13Cl2NO4 — CID 15459112

IUPAC(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C(=O)Cl)cc1
InChIInChI=1S/C17H13Cl2NO4/c1-23-12-8-4-11(5-9-12)20-14(16(19)21)15(17(20)22)24-13-6-2-10(18)3-7-13/h2-9,14-15H,1H3/t14-,15-/m0/s1
InChIKeyDMXDRVCIZLWTCI-GJZGRUSLSA-N
MW366.20 g/mol
LogP3.28
Rot. Bonds5

About (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride

(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride (PubChem CID 15459112) has the molecular formula C17H13Cl2NO4 and a molecular weight of 366.20 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
PubChem CID15459112
Molecular FormulaC17H13Cl2NO4
Molecular Weight366.20 g/mol
Exact Mass365.02
IUPAC Name(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C(=O)Cl)cc1
InChIInChI=1S/C17H13Cl2NO4/c1-23-12-8-4-11(5-9-12)20-14(16(19)21)15(17(20)22)24-13-6-2-10(18)3-7-13/h2-9,14-15H,1H3/t14-,15-/m0/s1
InChIKeyDMXDRVCIZLWTCI-GJZGRUSLSA-N
XLogP3.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 139089949
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
methyl (2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486394
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride?
The IUPAC name of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride (CID 15459112) is (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride?
The canonical SMILES for (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride is COc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C(=O)Cl)cc1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride?
The InChIKey is DMXDRVCIZLWTCI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H13Cl2NO4/c1-23-12-8-4-11(5-9-12)20-14(16(19)21)15(17(20)22)24-13-6-2-10(18)3-7-13/h2-9,14-15H,1H3/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride?
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride has a molecular weight of 366.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride is sourced from PubChem (CID 15459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).