2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

C19H19NO4 — CID 135401498

IUPAC2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCCOc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-15-7-5-14(6-8-15)20-12-16-17(21)10-13(11-18(16)22)19-4-3-9-24-19/h3-9,12-13,21H,2,10-11H2,1H3/b20-12+
InChIKeyZVAFHOFCNVZPEZ-UDWIEESQSA-N
MW325.36 g/mol
LogP4.34
Rot. Bonds5

About 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135401498) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135401498
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCCOc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-15-7-5-14(6-8-15)20-12-16-17(21)10-13(11-18(16)22)19-4-3-9-24-19/h3-9,12-13,21H,2,10-11H2,1H3/b20-12+
InChIKeyZVAFHOFCNVZPEZ-UDWIEESQSA-N
XLogP4.34
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[(2,5-Dichlorophenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401490
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
1H-Indene-1,3(2H)-dione, 2-[[(4-methoxyphenyl)amino]methylene]-
CID 135433820
5-Furan-2-yl-2-(p-tolylamino-methylene)-cyclohexane-1,3-dione
CID 135450678
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-{[(4-Ethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135423650
2-[(5-Chloro-2-hydroxyanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135435899
2-[(3,5-Dichloroanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135447037
5-(Furan-2-yl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 145983195

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135401498) is 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is CCOc1ccc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZVAFHOFCNVZPEZ-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-15-7-5-14(6-8-15)20-12-16-17(21)10-13(11-18(16)22)19-4-3-9-24-19/h3-9,12-13,21H,2,10-11H2,1H3/b20-12+.
What are the key properties of 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 325.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135401498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).