(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde

C11H9Cl2NO3 — CID 101046905

IUPAC(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)C(Cl)(Cl)[C@@H]2C=O)cc1
InChIInChI=1S/C11H9Cl2NO3/c1-17-8-4-2-7(3-5-8)14-9(6-15)11(12,13)10(14)16/h2-6,9H,1H3/t9-/m0/s1
InChIKeyMDKZVVKKMSJAPO-VIFPVBQESA-N
MW274.10 g/mol
LogP1.78
Rot. Bonds3

About (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde

(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (PubChem CID 101046905) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
PubChem CID101046905
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)C(Cl)(Cl)[C@@H]2C=O)cc1
InChIInChI=1S/C11H9Cl2NO3/c1-17-8-4-2-7(3-5-8)14-9(6-15)11(12,13)10(14)16/h2-6,9H,1H3/t9-/m0/s1
InChIKeyMDKZVVKKMSJAPO-VIFPVBQESA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-ethyl-1-(4-methoxyphenyl)-4-oxo-3-phenylazetidine-2-carbaldehyde
CID 102380685
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15866249
4,5,5-trichloro-2-(4-methoxyphenyl)-4-methyl-1,2-thiazolidin-3-one
CID 23333665
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
5,5-dichloro-1-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 141228935
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
6-amino-1-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 44509447
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The IUPAC name of (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (CID 101046905) is (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.
What is the SMILES notation for (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The canonical SMILES for (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde is COc1ccc(N2C(=O)C(Cl)(Cl)[C@@H]2C=O)cc1.
What is the InChIKey of (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The InChIKey is MDKZVVKKMSJAPO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c1-17-8-4-2-7(3-5-8)14-9(6-15)11(12,13)10(14)16/h2-6,9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde has a molecular weight of 274.10 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde is sourced from PubChem (CID 101046905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).