(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C24H21NO5 — CID 11452428

IUPAC(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)OC(=O)[C@H]34)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-16-12-10-14(11-13-16)21-20(22(26)25(21)15-6-3-2-4-7-15)17-8-5-9-18-19(17)24(28)30-23(18)27/h2-8,10-13,17-21H,9H2,1H3/t17-,18+,19-,20-,21-/m1/s1
InChIKeyPTOTXDVOEGTHPL-FDKIHUSFSA-N
MW403.43 g/mol
LogP3.29
Rot. Bonds4

About (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 11452428) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID11452428
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCOc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)OC(=O)[C@H]34)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C24H21NO5/c1-29-16-12-10-14(11-13-16)21-20(22(26)25(21)15-6-3-2-4-7-15)17-8-5-9-18-19(17)24(28)30-23(18)27/h2-8,10-13,17-21H,9H2,1H3/t17-,18+,19-,20-,21-/m1/s1
InChIKeyPTOTXDVOEGTHPL-FDKIHUSFSA-N
XLogP3.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3aR,4S,7aS)-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101112462
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(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
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-phenylsulfanylazetidin-2-one
CID 101226583
(1S,6R)-7-(4-methoxyphenyl)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 135008390
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
3-chloro-4-(4-methoxyphenyl)-1-naphthalen-2-ylazetidin-2-one
CID 11559132
(3S,4R)-4-(4-methoxyphenyl)-1-phenyl-3-(2-phenylethylsulfanyl)azetidin-2-one
CID 10691765

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 11452428) is (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is COc1ccc([C@@H]2[C@@H]([C@@H]3C=CC[C@@H]4C(=O)OC(=O)[C@H]34)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is PTOTXDVOEGTHPL-FDKIHUSFSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-16-12-10-14(11-13-16)21-20(22(26)25(21)15-6-3-2-4-7-15)17-8-5-9-18-19(17)24(28)30-23(18)27/h2-8,10-13,17-21H,9H2,1H3/t17-,18+,19-,20-,21-/m1/s1.
What are the key properties of (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 403.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-4-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 11452428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).