(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde

C21H18N2O6 — CID 14110350

IUPAC(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2C=O)c(OC)c1
InChIInChI=1S/C21H18N2O6/c1-28-13-8-7-12(17(9-13)29-2)10-22-16(11-24)18(21(22)27)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-9,11,16,18H,10H2,1-2H3/t16-,18+/m0/s1
InChIKeyLZOCIYNBYKRANU-FUHWJXTLSA-N
MW394.38 g/mol
LogP1.28
Rot. Bonds6

About (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde

(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde (PubChem CID 14110350) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
PubChem CID14110350
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
SMILESCOc1ccc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2C=O)c(OC)c1
InChIInChI=1S/C21H18N2O6/c1-28-13-8-7-12(17(9-13)29-2)10-22-16(11-24)18(21(22)27)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-9,11,16,18H,10H2,1-2H3/t16-,18+/m0/s1
InChIKeyLZOCIYNBYKRANU-FUHWJXTLSA-N
XLogP1.28
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde?
The IUPAC name of (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde (CID 14110350) is (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde.
What is the SMILES notation for (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde?
The canonical SMILES for (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde is COc1ccc(CN2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2C=O)c(OC)c1.
What is the InChIKey of (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde?
The InChIKey is LZOCIYNBYKRANU-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-28-13-8-7-12(17(9-13)29-2)10-22-16(11-24)18(21(22)27)23-19(25)14-5-3-4-6-15(14)20(23)26/h3-9,11,16,18H,10H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde?
(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde has a molecular weight of 394.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde is sourced from PubChem (CID 14110350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).