(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione

C26H30N2O7 — CID 70995033

IUPAC(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione
SMILESCCCCOc1cc(OC)ccc1[C@@H]1C(N2C(=O)[C@H](OC)[C@@H](OC)C2=O)C(=O)N1c1ccccc1
InChIInChI=1S/C26H30N2O7/c1-5-6-14-35-19-15-17(32-2)12-13-18(19)20-21(24(29)27(20)16-10-8-7-9-11-16)28-25(30)22(33-3)23(34-4)26(28)31/h7-13,15,20-23H,5-6,14H2,1-4H3/t20-,21?,22-,23-/m1/s1
InChIKeyHYWPDXIIIOKOHT-LFSXGSMDSA-N
MW482.53 g/mol
LogP2.73
Rot. Bonds10

About (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione

(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione (PubChem CID 70995033) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione
PubChem CID70995033
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione
SMILESCCCCOc1cc(OC)ccc1[C@@H]1C(N2C(=O)[C@H](OC)[C@@H](OC)C2=O)C(=O)N1c1ccccc1
InChIInChI=1S/C26H30N2O7/c1-5-6-14-35-19-15-17(32-2)12-13-18(19)20-21(24(29)27(20)16-10-8-7-9-11-16)28-25(30)22(33-3)23(34-4)26(28)31/h7-13,15,20-23H,5-6,14H2,1-4H3/t20-,21?,22-,23-/m1/s1
InChIKeyHYWPDXIIIOKOHT-LFSXGSMDSA-N
XLogP2.73
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione (CID 70995033) is (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione is CCCCOc1cc(OC)ccc1[C@@H]1C(N2C(=O)[C@H](OC)[C@@H](OC)C2=O)C(=O)N1c1ccccc1.
What is the InChIKey of (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione?
The InChIKey is HYWPDXIIIOKOHT-LFSXGSMDSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-5-6-14-35-19-15-17(32-2)12-13-18(19)20-21(24(29)27(20)16-10-8-7-9-11-16)28-25(30)22(33-3)23(34-4)26(28)31/h7-13,15,20-23H,5-6,14H2,1-4H3/t20-,21?,22-,23-/m1/s1.
What are the key properties of (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione?
(3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione has a molecular weight of 482.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2R)-2-(2-butoxy-4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-3,4-dimethoxypyrrolidine-2,5-dione is sourced from PubChem (CID 70995033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).