(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one

C22H24N2O7 — CID 129377166

IUPAC(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@H]2CCCO2)c(OC)c1
InChIInChI=1S/C22H24N2O7/c1-28-15-8-9-18(19(12-15)29-2)20-21(22(25)23(20)13-17-7-4-10-30-17)31-16-6-3-5-14(11-16)24(26)27/h3,5-6,8-9,11-12,17,20-21H,4,7,10,13H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyNKQSYAQTRNSYMG-DUXKGJEZSA-N
MW428.44 g/mol
LogP3.12
Rot. Bonds8

About (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one

(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one (PubChem CID 129377166) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
PubChem CID129377166
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@H]2CCCO2)c(OC)c1
InChIInChI=1S/C22H24N2O7/c1-28-15-8-9-18(19(12-15)29-2)20-21(22(25)23(20)13-17-7-4-10-30-17)31-16-6-3-5-14(11-16)24(26)27/h3,5-6,8-9,11-12,17,20-21H,4,7,10,13H2,1-2H3/t17-,20-,21-/m1/s1
InChIKeyNKQSYAQTRNSYMG-DUXKGJEZSA-N
XLogP3.12
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-3-(3-methoxyphenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one
CID 99845605
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387277
4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
CID 4915862
2-(2,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 3152556
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847478
3-(2,4-dimethoxyphenyl)-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75196812
(2S)-2-[2-(4-methoxy-2-nitrophenoxy)ethyl]oxolane
CID 99826412
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630682
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
(5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 7395318
2-methoxy-5-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 43057820

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The IUPAC name of (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one (CID 129377166) is (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one is COc1ccc([C@@H]2[C@@H](Oc3cccc([N+](=O)[O-])c3)C(=O)N2C[C@H]2CCCO2)c(OC)c1.
What is the InChIKey of (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
The InChIKey is NKQSYAQTRNSYMG-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-28-15-8-9-18(19(12-15)29-2)20-21(22(25)23(20)13-17-7-4-10-30-17)31-16-6-3-5-14(11-16)24(26)27/h3,5-6,8-9,11-12,17,20-21H,4,7,10,13H2,1-2H3/t17-,20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one?
(3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one has a molecular weight of 428.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2,4-dimethoxyphenyl)-3-(3-nitrophenoxy)-1-[[(2R)-oxolan-2-yl]methyl]azetidin-2-one is sourced from PubChem (CID 129377166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).