2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

C25H18N2O6 — CID 102597639

IUPAC2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc(C(=O)O)cc4C3=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H18N2O6/c1-33-17-10-7-14(8-11-17)20-21(24(30)26(20)16-5-3-2-4-6-16)27-22(28)18-12-9-15(25(31)32)13-19(18)23(27)29/h2-13,20-21H,1H3,(H,31,32)/t20-,21-/m1/s1
InChIKeyRTSIPJVWOCXCNO-NHCUHLMSSA-N
MW442.43 g/mol
LogP3.15
Rot. Bonds5

About 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 102597639) has the molecular formula C25H18N2O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID102597639
Molecular FormulaC25H18N2O6
Molecular Weight442.43 g/mol
Exact Mass442.12
IUPAC Name2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc(C(=O)O)cc4C3=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H18N2O6/c1-33-17-10-7-14(8-11-17)20-21(24(30)26(20)16-5-3-2-4-6-16)27-22(28)18-12-9-15(25(31)32)13-19(18)23(27)29/h2-13,20-21H,1H3,(H,31,32)/t20-,21-/m1/s1
InChIKeyRTSIPJVWOCXCNO-NHCUHLMSSA-N
XLogP3.15
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847708
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3R,4R)-3-(4-methoxyphenyl)-1-oxo-2-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560922
4-hydroxy-3-(4-methoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 12694474
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
4-[5-(4-methoxyphenyl)-4-phenyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241653
4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 17409789
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
(3R,4S)-3-[(S)-hydroxy(naphthalen-2-yl)methyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 11258353

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (CID 102597639) is 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is COc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc(C(=O)O)cc4C3=O)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RTSIPJVWOCXCNO-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H18N2O6/c1-33-17-10-7-14(8-11-17)20-21(24(30)26(20)16-5-3-2-4-6-16)27-22(28)18-12-9-15(25(31)32)13-19(18)23(27)29/h2-13,20-21H,1H3,(H,31,32)/t20-,21-/m1/s1.
What are the key properties of 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 442.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 102597639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).