(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile

C20H14Cl2N2O3 — CID 102453156

IUPAC(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C20H14Cl2N2O3/c21-17-7-6-14(10-18(17)22)8-15(11-23)19(25)24-16(12-27-20(24)26)9-13-4-2-1-3-5-13/h1-8,10,16H,9,12H2/b15-8+/t16-/m1/s1
InChIKeyJJGNMYIYOBEXBJ-WPBGYSLVSA-N
MW401.25 g/mol
LogP4.49
Rot. Bonds4

About (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile

(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 102453156) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
PubChem CID102453156
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C20H14Cl2N2O3/c21-17-7-6-14(10-18(17)22)8-15(11-23)19(25)24-16(12-27-20(24)26)9-13-4-2-1-3-5-13/h1-8,10,16H,9,12H2/b15-8+/t16-/m1/s1
InChIKeyJJGNMYIYOBEXBJ-WPBGYSLVSA-N
XLogP4.49
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile (CID 102453156) is (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is JJGNMYIYOBEXBJ-WPBGYSLVSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-17-7-6-14(10-18(17)22)8-15(11-23)19(25)24-16(12-27-20(24)26)9-13-4-2-1-3-5-13/h1-8,10,16H,9,12H2/b15-8+/t16-/m1/s1.
What are the key properties of (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile?
(E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 401.25 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 102453156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).