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

C17H14ClNO4 — CID 15866249

IUPAC(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C=O)cc1
InChIInChI=1S/C17H14ClNO4/c1-22-13-8-4-12(5-9-13)19-15(10-20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-10,15-16H,1H3/t15-,16+/m1/s1
InChIKeyUMUSBOUQQJTXGZ-CVEARBPZSA-N
MW331.76 g/mol
LogP2.71
Rot. Bonds5

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

(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (PubChem CID 15866249) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
PubChem CID15866249
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C=O)cc1
InChIInChI=1S/C17H14ClNO4/c1-22-13-8-4-12(5-9-13)19-15(10-20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-10,15-16H,1H3/t15-,16+/m1/s1
InChIKeyUMUSBOUQQJTXGZ-CVEARBPZSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
methyl (E)-3-[(2R,3R)-2-formyl-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxyprop-2-enoate
CID 10733360
(3R,4S)-3-(4-chlorophenoxy)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)iminomethyl]azetidin-2-one
CID 92661024
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(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
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
(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-carbaldehyde?
The IUPAC name of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde (CID 15866249) is (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The canonical SMILES for (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde is COc1ccc(N2C(=O)[C@@H](Oc3ccc(Cl)cc3)[C@H]2C=O)cc1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
The InChIKey is UMUSBOUQQJTXGZ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-22-13-8-4-12(5-9-13)19-15(10-20)16(17(19)21)23-14-6-2-11(18)3-7-14/h2-10,15-16H,1H3/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde?
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde has a molecular weight of 331.76 g/mol, XLogP of 2.71, 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-carbaldehyde is sourced from PubChem (CID 15866249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).