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

C17H13Cl2NO3 — CID 135447037

IUPAC2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2NO3/c18-11-6-12(19)8-13(7-11)20-9-14-15(21)4-10(5-16(14)22)17-2-1-3-23-17/h1-3,6-10,21H,4-5H2/b20-9+
InChIKeyAKFOCHFBBUHLEJ-AWQFTUOYSA-N
MW350.20 g/mol
LogP5.25
Rot. Bonds3

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

2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135447037) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135447037
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13Cl2NO3/c18-11-6-12(19)8-13(7-11)20-9-14-15(21)4-10(5-16(14)22)17-2-1-3-23-17/h1-3,6-10,21H,4-5H2/b20-9+
InChIKeyAKFOCHFBBUHLEJ-AWQFTUOYSA-N
XLogP5.25
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.20
LogP ≤ 55.25
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

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
2-[(5-Chloro-2-hydroxyanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135435899
5-(Furan-2-yl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 145983195
5-(2-Furyl)-2-(phenylaminomethylidene)cyclohexane-1,3-dione
CID 137183935
(Z)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3H)-one
CID 139052395
N-(3-chlorophenyl)-1-[5-(3-fluorophenyl)furan-2-yl]methanimine
CID 126017607
3-(2,4-Dichlorophenyl)imino-5-(furan-2-yl)cyclohexan-1-one
CID 145923008

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135447037) is 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is AKFOCHFBBUHLEJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c18-11-6-12(19)8-13(7-11)20-9-14-15(21)4-10(5-16(14)22)17-2-1-3-23-17/h1-3,6-10,21H,4-5H2/b20-9+.
What are the key properties of 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 350.20 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135447037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).