(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

C26H24N2O7 — CID 10128261

IUPAC(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(/C=C2\O[C@@H](C(=O)O)[C@H](c3ccccc3)N2Cc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C26H24N2O7/c1-33-20-13-12-18(22(15-20)34-2)14-23-27(16-19-10-6-7-11-21(19)28(31)32)24(25(35-23)26(29)30)17-8-4-3-5-9-17/h3-15,24-25H,16H2,1-2H3,(H,29,30)/b23-14-/t24-,25+/m0/s1
InChIKeyHQCYTTZRZPLRMJ-GFRYGOHHSA-N
MW476.49 g/mol
LogP4.64
Rot. Bonds8

About (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid

(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (PubChem CID 10128261) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
PubChem CID10128261
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Name(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
SMILESCOc1ccc(/C=C2\O[C@@H](C(=O)O)[C@H](c3ccccc3)N2Cc2ccccc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C26H24N2O7/c1-33-20-13-12-18(22(15-20)34-2)14-23-27(16-19-10-6-7-11-21(19)28(31)32)24(25(35-23)26(29)30)17-8-4-3-5-9-17/h3-15,24-25H,16H2,1-2H3,(H,29,30)/b23-14-/t24-,25+/m0/s1
InChIKeyHQCYTTZRZPLRMJ-GFRYGOHHSA-N
XLogP4.64
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
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

4-[(2,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)-5-oxomorpholine-2-carboxylic acid
CID 174188144
methyl (4S)-2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 89246773
sodium 2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 22137750
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-nitrophenyl)methanamine;oxalic acid
CID 17367692
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
N-(4-methoxy-2-nitrophenyl)-2-(2-methoxyphenyl)acetamide
CID 3375188

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid (CID 10128261) is (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is COc1ccc(/C=C2\O[C@@H](C(=O)O)[C@H](c3ccccc3)N2Cc2ccccc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is HQCYTTZRZPLRMJ-GFRYGOHHSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-33-20-13-12-18(22(15-20)34-2)14-23-27(16-19-10-6-7-11-21(19)28(31)32)24(25(35-23)26(29)30)17-8-4-3-5-9-17/h3-15,24-25H,16H2,1-2H3,(H,29,30)/b23-14-/t24-,25+/m0/s1.
What are the key properties of (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid?
(2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 10128261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).