2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C26H22FNO3 — CID 155540270

IUPAC2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1cccc(F)c1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H22FNO3/c1-17(26-23(29)14-19(15-24(26)30)18-8-3-2-4-9-18)28-22-12-5-6-13-25(22)31-21-11-7-10-20(27)16-21/h2-13,16,19,29H,14-15H2,1H3/b28-17+
InChIKeyHOKTYXGRHMQCTP-OGLMXYFKSA-N
MW415.46 g/mol
LogP6.67
Rot. Bonds5

About 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 155540270) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID155540270
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESC/C(=N\c1ccccc1Oc1cccc(F)c1)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C26H22FNO3/c1-17(26-23(29)14-19(15-24(26)30)18-8-3-2-4-9-18)28-22-12-5-6-13-25(22)31-21-11-7-10-20(27)16-21/h2-13,16,19,29H,14-15H2,1H3/b28-17+
InChIKeyHOKTYXGRHMQCTP-OGLMXYFKSA-N
XLogP6.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 155540270) is 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is C/C(=N\c1ccccc1Oc1cccc(F)c1)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is HOKTYXGRHMQCTP-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H22FNO3/c1-17(26-23(29)14-19(15-24(26)30)18-8-3-2-4-9-18)28-22-12-5-6-13-25(22)31-21-11-7-10-20(27)16-21/h2-13,16,19,29H,14-15H2,1H3/b28-17+.
What are the key properties of 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 415.46 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(3-fluorophenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155540270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).