(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C19H16N2O5 — CID 59735438

IUPAC(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H16N2O5/c22-18(11-8-14-6-9-16(10-7-14)21(24)25)20-17(13-26-19(20)23)12-15-4-2-1-3-5-15/h1-11,17H,12-13H2/b11-8+/t17-/m1/s1
InChIKeyFYOOYMYGOJGZTQ-VGMNTSGFSA-N
MW352.35 g/mol
LogP3.20
Rot. Bonds5

About (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 59735438) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID59735438
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C19H16N2O5/c22-18(11-8-14-6-9-16(10-7-14)21(24)25)20-17(13-26-19(20)23)12-15-4-2-1-3-5-15/h1-11,17H,12-13H2/b11-8+/t17-/m1/s1
InChIKeyFYOOYMYGOJGZTQ-VGMNTSGFSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-N-[4-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]phenyl]acetamide
CID 177643716
(S)-4-(4-Nitrobenzyl)oxazolidin-2-one
CID 10353477
(4S)-4-benzyl-3-[(E)-3-(2-fluoro-4-isocyanophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 140893938
(5S,6R)-6-(4-nitrophenyl)-3-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 101538401
3-[(Z)-1-(4-nitrophenyl)-2-phenylbut-1-enyl]-1,3-oxazolidin-2-one
CID 102420776
(4R)-3-[2-(3-nitrophenyl)ethynyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134942007
(4S)-4-benzyl-3-[2-[(1R,2S)-2-(4-nitrophenyl)-3-oxocyclohexyl]acetyl]-1,3-oxazolidin-2-one
CID 138969300
(4S)-4-benzyl-3-[(2E,4S,5R,6E)-4-ethyl-7-iodo-2,6-dimethyl-5-[(4-nitrophenyl)methoxy]hepta-2,6-dienoyl]-1,3-oxazolidin-2-one
CID 138977124
(E)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 133805153
(4-Nitrophenyl)(1-oxa-4-azaspiro[4.5]dec-4-yl)methanone
CID 678172
4-(4-Nitrophenyl)butyl 3-hydroxypyrrolidine-1-carboxylate
CID 6733648
3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 10635185

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 59735438) is (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is FYOOYMYGOJGZTQ-VGMNTSGFSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-18(11-8-14-6-9-16(10-7-14)21(24)25)20-17(13-26-19(20)23)12-15-4-2-1-3-5-15/h1-11,17H,12-13H2/b11-8+/t17-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 352.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59735438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).