2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C27H26N2O4 — CID 155522470

IUPAC2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1cc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)ccc1N
InChIInChI=1S/C27H26N2O4/c1-17(27-23(30)14-19(15-24(27)31)18-8-4-3-5-9-18)29-22-10-6-7-11-25(22)33-20-12-13-21(28)26(16-20)32-2/h3-13,16,19,30H,14-15,28H2,1-2H3/b29-17+
InChIKeyKPSKXYUZUGIUOL-STBIYBPSSA-N
MW442.52 g/mol
LogP6.12
Rot. Bonds6

About 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 155522470) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID155522470
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1cc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)ccc1N
InChIInChI=1S/C27H26N2O4/c1-17(27-23(30)14-19(15-24(27)31)18-8-4-3-5-9-18)29-22-10-6-7-11-25(22)33-20-12-13-21(28)26(16-20)32-2/h3-13,16,19,30H,14-15,28H2,1-2H3/b29-17+
InChIKeyKPSKXYUZUGIUOL-STBIYBPSSA-N
XLogP6.12
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 155522470) is 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1cc(Oc2ccccc2/N=C(\C)C2=C(O)CC(c3ccccc3)CC2=O)ccc1N.
What is the InChIKey of 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is KPSKXYUZUGIUOL-STBIYBPSSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-17(27-23(30)14-19(15-24(27)31)18-8-4-3-5-9-18)29-22-10-6-7-11-25(22)33-20-12-13-21(28)26(16-20)32-2/h3-13,16,19,30H,14-15,28H2,1-2H3/b29-17+.
What are the key properties of 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 442.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(4-amino-3-methoxyphenoxy)phenyl]-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 155522470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).