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

C18H15IN2O3 — CID 12002759

IUPAC(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESNc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)ccc1I
InChIInChI=1S/C18H15IN2O3/c19-14-8-6-12(10-15(14)20)7-9-17(22)21-16(11-24-18(21)23)13-4-2-1-3-5-13/h1-10,16H,11,20H2/b9-7+/t16-/m1/s1
InChIKeyKSKZFTHPFWMPNO-MNDMWVCDSA-N
MW434.23 g/mol
LogP3.61
Rot. Bonds3

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

(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 12002759) has the molecular formula C18H15IN2O3 and a molecular weight of 434.23 g/mol. Its IUPAC name is (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID12002759
Molecular FormulaC18H15IN2O3
Molecular Weight434.23 g/mol
Exact Mass434.01
IUPAC Name(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESNc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)ccc1I
InChIInChI=1S/C18H15IN2O3/c19-14-8-6-12(10-15(14)20)7-9-17(22)21-16(11-24-18(21)23)13-4-2-1-3-5-13/h1-10,16H,11,20H2/b9-7+/t16-/m1/s1
InChIKeyKSKZFTHPFWMPNO-MNDMWVCDSA-N
XLogP3.61
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(E)-3-(3-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 167227898
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
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
(4S)-3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 170696027
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
3-[3-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 175941549
(4R)-3-(2-cyclopentylideneacetyl)-4-phenyl-1,3-oxazolidin-2-one
CID 134866525
3-[(E)-3-[3-amino-2-methyl-4-(methylamino)phenyl]prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 166853189

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 12002759) is (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is Nc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2c2ccccc2)ccc1I.
What is the InChIKey of (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is KSKZFTHPFWMPNO-MNDMWVCDSA-N. The full InChI is InChI=1S/C18H15IN2O3/c19-14-8-6-12(10-15(14)20)7-9-17(22)21-16(11-24-18(21)23)13-4-2-1-3-5-13/h1-10,16H,11,20H2/b9-7+/t16-/m1/s1.
What are the key properties of (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 434.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-3-(3-amino-4-iodophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 12002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).