2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione

C26H16Cl4N2O6 — CID 98121953

IUPAC2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H16Cl4N2O6/c1-2-36-13-6-4-12(5-7-13)31-22(11-3-8-14-15(9-11)38-10-37-14)23(26(31)35)32-24(33)16-17(25(32)34)19(28)21(30)20(29)18(16)27/h3-9,22-23H,2,10H2,1H3/t22-,23+/m0/s1
InChIKeyRPWRFHRDEGIJQZ-XZOQPEGZSA-N
MW594.23 g/mol
LogP6.18
Rot. Bonds5

About 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione

2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 98121953) has the molecular formula C26H16Cl4N2O6 and a molecular weight of 594.23 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID98121953
Molecular FormulaC26H16Cl4N2O6
Molecular Weight594.23 g/mol
Exact Mass591.98
IUPAC Name2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H16Cl4N2O6/c1-2-36-13-6-4-12(5-7-13)31-22(11-3-8-14-15(9-11)38-10-37-14)23(26(31)35)32-24(33)16-17(25(32)34)19(28)21(30)20(29)18(16)27/h3-9,22-23H,2,10H2,1H3/t22-,23+/m0/s1
InChIKeyRPWRFHRDEGIJQZ-XZOQPEGZSA-N
XLogP6.18
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.23
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 98121953) is 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is CCOc1ccc(N2C(=O)[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is RPWRFHRDEGIJQZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H16Cl4N2O6/c1-2-36-13-6-4-12(5-7-13)31-22(11-3-8-14-15(9-11)38-10-37-14)23(26(31)35)32-24(33)16-17(25(32)34)19(28)21(30)20(29)18(16)27/h3-9,22-23H,2,10H2,1H3/t22-,23+/m0/s1.
What are the key properties of 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 594.23 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 98121953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).