2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

C19H19NO3 — CID 135403755

IUPAC2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(C)cc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1
InChIInChI=1S/C19H19NO3/c1-12-6-13(2)8-15(7-12)20-11-16-17(21)9-14(10-18(16)22)19-4-3-5-23-19/h3-8,11,14,21H,9-10H2,1-2H3/b20-11+
InChIKeyVJBLNKCCNOYCTQ-RGVLZGJSSA-N
MW309.37 g/mol
LogP4.56
Rot. Bonds3

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

2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135403755) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135403755
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1cc(C)cc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1
InChIInChI=1S/C19H19NO3/c1-12-6-13(2)8-15(7-12)20-11-16-17(21)9-14(10-18(16)22)19-4-3-5-23-19/h3-8,11,14,21H,9-10H2,1-2H3/b20-11+
InChIKeyVJBLNKCCNOYCTQ-RGVLZGJSSA-N
XLogP4.56
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.56
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

N-Furfurylidene-M-toluidine
CID 5046711
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-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-[(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
(3Z)-3-(anilinomethylidene)-5-phenylfuran-2-one
CID 762469

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135403755) is 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is Cc1cc(C)cc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VJBLNKCCNOYCTQ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-6-13(2)8-15(7-12)20-11-16-17(21)9-14(10-18(16)22)19-4-3-5-23-19/h3-8,11,14,21H,9-10H2,1-2H3/b20-11+.
What are the key properties of 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135403755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).