5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one

C18H17NO3 — CID 135450678

IUPAC5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12-4-6-14(7-5-12)19-11-15-16(20)9-13(10-17(15)21)18-3-2-8-22-18/h2-8,11,13,20H,9-10H2,1H3/b19-11+
InChIKeyCMIPYAPQINOLIE-YBFXNURJSA-N
MW295.34 g/mol
LogP4.25
Rot. Bonds3

About 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one

5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one (PubChem CID 135450678) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
PubChem CID135450678
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one
SMILESCc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12-4-6-14(7-5-12)19-11-15-16(20)9-13(10-17(15)21)18-3-2-8-22-18/h2-8,11,13,20H,9-10H2,1H3/b19-11+
InChIKeyCMIPYAPQINOLIE-YBFXNURJSA-N
XLogP4.25
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(((4-Butoxyphenyl)methylene)amino)phenyl)ethanone
CID 533688
N-(4-Ethoxybenzylidene)-4-acetylaniline
CID 40424582
2-{[(2,5-Dichlorophenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401490
2-{[(4-Ethoxyphenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401498
2-{[(4-Ethylphenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401662
2-{[(4-Bromophenyl)amino]methylene}-5-(2-furyl)cyclohexane-1,3-dione
CID 135413442
5-(2-Furanyl)-2-[(2-phenylanilino)methylidene]cyclohexane-1,3-dione
CID 135455186
4-((4-(Furan-2-yl)-2,6-dioxocyclohexylidene)methylamino)benzenesulfonamide (2d)
CID 137241592
4-Methoxy-N-((5-phenyl-2-furyl)methylene)aniline
CID 681807
2-[(3,5-Dichloroanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135447037
N-furfurylidene-p-toluidine
CID 899953
6-[4-(Dimethylamino)phenyl]-4-(5-methylfuran-2-yl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858679

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one?
The IUPAC name of 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one (CID 135450678) is 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one?
The canonical SMILES for 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one is Cc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1.
What is the InChIKey of 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one?
The InChIKey is CMIPYAPQINOLIE-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12-4-6-14(7-5-12)19-11-15-16(20)9-13(10-17(15)21)18-3-2-8-22-18/h2-8,11,13,20H,9-10H2,1H3/b19-11+.
What are the key properties of 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one?
5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one has a molecular weight of 295.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-hydroxy-2-[(4-methylphenyl)iminomethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135450678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).