(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one

C18H17FN2O2 — CID 155322814

IUPAC(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one
SMILES[H]/N=C1\C=CC(F)=C\C1=C(\C)CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H17FN2O2/c1-12(15-9-14(19)7-8-16(15)20)10-21-17(11-23-18(21)22)13-5-3-2-4-6-13/h2-9,17,20H,10-11H2,1H3/b15-12+,20-16+/t17-/m0/s1
InChIKeyRKJMXLCDFFEHSW-AWAILBPWSA-N
MW312.34 g/mol
LogP3.94
Rot. Bonds3

About (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 155322814) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID155322814
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one
SMILES[H]/N=C1\C=CC(F)=C\C1=C(\C)CN1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C18H17FN2O2/c1-12(15-9-14(19)7-8-16(15)20)10-21-17(11-23-18(21)22)13-5-3-2-4-6-13/h2-9,17,20H,10-11H2,1H3/b15-12+,20-16+/t17-/m0/s1
InChIKeyRKJMXLCDFFEHSW-AWAILBPWSA-N
XLogP3.94
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one (CID 155322814) is (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one is [H]/N=C1\C=CC(F)=C\C1=C(\C)CN1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is RKJMXLCDFFEHSW-AWAILBPWSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-12(15-9-14(19)7-8-16(15)20)10-21-17(11-23-18(21)22)13-5-3-2-4-6-13/h2-9,17,20H,10-11H2,1H3/b15-12+,20-16+/t17-/m0/s1.
What are the key properties of (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 312.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2E)-2-(3-fluoro-6-iminocyclohexa-2,4-dien-1-ylidene)propyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 155322814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).