2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione

C26H21ClN2O5 — CID 14230611

IUPAC2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H21ClN2O5/c1-33-18-12-9-16(21(13-18)34-2)14-28-22(15-7-10-17(27)11-8-15)23(26(28)32)29-24(30)19-5-3-4-6-20(19)25(29)31/h3-13,22-23H,14H2,1-2H3
InChIKeyKEWADWPYKUBSSS-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.11
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 14230611) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID14230611
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C26H21ClN2O5/c1-33-18-12-9-16(21(13-18)34-2)14-28-22(15-7-10-17(27)11-8-15)23(26(28)32)29-24(30)19-5-3-4-6-20(19)25(29)31/h3-13,22-23H,14H2,1-2H3
InChIKeyKEWADWPYKUBSSS-UHFFFAOYSA-N
XLogP4.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
CID 14110350
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
2-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[(Z)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 70390446
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175120064
2-[1-[(3-chlorophenyl)methyl]-2-oxo-4-pyridin-4-ylazetidin-3-yl]isoindole-1,3-dione
CID 126738366
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 94073209
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
CID 101189030
(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573739
[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxopiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 58573562
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
(3R)-6-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 138642353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 14230611) is 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is KEWADWPYKUBSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-33-18-12-9-16(21(13-18)34-2)14-28-22(15-7-10-17(27)11-8-15)23(26(28)32)29-24(30)19-5-3-4-6-20(19)25(29)31/h3-13,22-23H,14H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 476.92 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 14230611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).