2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one

C17H14ClNO4 — CID 135435899

IUPAC2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClNO4/c18-11-3-4-14(20)13(8-11)19-9-12-15(21)6-10(7-16(12)22)17-2-1-5-23-17/h1-5,8-10,20-21H,6-7H2/b19-9+
InChIKeyJGFKBJOFJYIEHR-DJKKODMXSA-N
MW331.76 g/mol
LogP4.30
Rot. Bonds3

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

2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135435899) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135435899
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O
InChIInChI=1S/C17H14ClNO4/c18-11-3-4-14(20)13(8-11)19-9-12-15(21)6-10(7-16(12)22)17-2-1-5-23-17/h1-5,8-10,20-21H,6-7H2/b19-9+
InChIKeyJGFKBJOFJYIEHR-DJKKODMXSA-N
XLogP4.30
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'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-[(3,5-Dichloroanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135447037
3-[(5-Chloro-2-hydroxyphenyl)iminomethyl]chromen-4-one
CID 137636701
5-(Furan-2-yl)-3-hydroxy-2-[(2-hydroxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 145983195
4-chloro-2-({(E)-1-[5-(4-fluorophenyl)-2-furyl]methylidene}amino)phenol
CID 5079878
2-{(1E)-2-[5-(4-bromophenyl)(2-furyl)]-1-azavinyl}-4-chlorophenol
CID 1091262
2-Furfurylideneamino-4-chlorophenol
CID 2358282
2-[(5-Chloro-2-hydroxyanilino)methylene]-5-(4-methoxyphenyl)-1,3-cyclohexanedione
CID 135459327
4-Chloro-2-{[5-(2-(trifluoromethyl)phenyl)furan-2-yl]methyleneamino}phenol
CID 68777823
2-{[5-(4-Chlorophenyl)furan-2-yl]methyleneamino}phenol
CID 867352
5-(2-Furyl)-2-(phenylaminomethylidene)cyclohexane-1,3-dione
CID 137183935

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one (CID 135435899) is 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JGFKBJOFJYIEHR-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-11-3-4-14(20)13(8-11)19-9-12-15(21)6-10(7-16(12)22)17-2-1-5-23-17/h1-5,8-10,20-21H,6-7H2/b19-9+.
What are the key properties of 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one?
2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 331.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxyphenyl)iminomethyl]-5-(furan-2-yl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135435899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).