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

C18H14INO3 — CID 167227898

IUPAC(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cccc(I)c1)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H14INO3/c19-15-8-4-5-13(11-15)9-10-17(21)20-16(12-23-18(20)22)14-6-2-1-3-7-14/h1-11,16H,12H2/b10-9+/t16-/m0/s1
InChIKeyHIOHHMIWFSSOKQ-SCOAYWHSSA-N
MW419.22 g/mol
LogP4.02
Rot. Bonds3

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

(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 167227898) has the molecular formula C18H14INO3 and a molecular weight of 419.22 g/mol. Its IUPAC name is (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID167227898
Molecular FormulaC18H14INO3
Molecular Weight419.22 g/mol
Exact Mass419.00
IUPAC Name(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1cccc(I)c1)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H14INO3/c19-15-8-4-5-13(11-15)9-10-17(21)20-16(12-23-18(20)22)14-6-2-1-3-7-14/h1-11,16H,12H2/b10-9+/t16-/m0/s1
InChIKeyHIOHHMIWFSSOKQ-SCOAYWHSSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12002759
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;ethane
CID 144871050
(4R)-4-phenyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68991695
(4S)-3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696027
3-[3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 175941549
3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 22912437
(4R)-3-[(E)-3-cyclopropylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10848742
3-[(E)-3-(2-phenoxyphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 175348980
3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6293644
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
(4S)-3-[(E)-3-(2-chloroquinolin-4-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696049

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 167227898) is (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(/C=C/c1cccc(I)c1)N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HIOHHMIWFSSOKQ-SCOAYWHSSA-N. The full InChI is InChI=1S/C18H14INO3/c19-15-8-4-5-13(11-15)9-10-17(21)20-16(12-23-18(20)22)14-6-2-1-3-7-14/h1-11,16H,12H2/b10-9+/t16-/m0/s1.
What are the key properties of (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 419.22 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 167227898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).