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

C27H25NO4 — CID 155516729

IUPAC3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1cccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C27H25NO4/c1-18(27-24(29)15-20(16-25(27)30)19-9-4-3-5-10-19)28-23-13-6-7-14-26(23)32-22-12-8-11-21(17-22)31-2/h3-14,17,20,29H,15-16H2,1-2H3/b28-18+
InChIKeyFICAKMFUANHMPE-MTDXEUNCSA-N
MW427.50 g/mol
LogP6.54
Rot. Bonds6

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

3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 155516729) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
PubChem CID155516729
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one
SMILESCOc1cccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C27H25NO4/c1-18(27-24(29)15-20(16-25(27)30)19-9-4-3-5-10-19)28-23-13-6-7-14-26(23)32-22-12-8-11-21(17-22)31-2/h3-14,17,20,29H,15-16H2,1-2H3/b28-18+
InChIKeyFICAKMFUANHMPE-MTDXEUNCSA-N
XLogP6.54
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one (CID 155516729) is 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one is COc1cccc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is FICAKMFUANHMPE-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H25NO4/c1-18(27-24(29)15-20(16-25(27)30)19-9-4-3-5-10-19)28-23-13-6-7-14-26(23)32-22-12-8-11-21(17-22)31-2/h3-14,17,20,29H,15-16H2,1-2H3/b28-18+.
What are the key properties of 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 427.50 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[N-[2-(3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155516729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).