2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone

C22H15Cl2NO4 — CID 159981351

IUPAC2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(C/N=C/c1ccc(Cl)c(C(=O)c2ccccc2)c1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C22H15Cl2NO4/c23-16-8-6-15(21(24)20(16)22(29)13-4-2-1-3-5-13)11-25-12-19(28)14-7-9-17(26)18(27)10-14/h1-11,26-27H,12H2/b25-11+
InChIKeyOFURWRONLOKVSM-OPEKNORGSA-N
MW428.27 g/mol
LogP4.94
Rot. Bonds6

About 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone

2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 159981351) has the molecular formula C22H15Cl2NO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID159981351
Molecular FormulaC22H15Cl2NO4
Molecular Weight428.27 g/mol
Exact Mass427.04
IUPAC Name2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(C/N=C/c1ccc(Cl)c(C(=O)c2ccccc2)c1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C22H15Cl2NO4/c23-16-8-6-15(21(24)20(16)22(29)13-4-2-1-3-5-13)11-25-12-19(28)14-7-9-17(26)18(27)10-14/h1-11,26-27H,12H2/b25-11+
InChIKeyOFURWRONLOKVSM-OPEKNORGSA-N
XLogP4.94
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 149014518
N-[(2,3-dichlorophenyl)methylideneamino]-3,4-dihydroxybenzamide
CID 764265
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
2-[(4-chloro-2-hydroxyphenyl)methylideneamino]acetic acid
CID 136866026
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 43218405
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
benzene;3,4-dihydroxybenzoic acid
CID 175073097
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 60650400
1-phenyl-2-(2,3,4-trichlorophenyl)ethanone
CID 175144459
[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]-phenylmethanone
CID 10784299
[4-(3,5-dichlorophenyl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 25030040

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone (CID 159981351) is 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone is O=C(C/N=C/c1ccc(Cl)c(C(=O)c2ccccc2)c1Cl)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is OFURWRONLOKVSM-OPEKNORGSA-N. The full InChI is InChI=1S/C22H15Cl2NO4/c23-16-8-6-15(21(24)20(16)22(29)13-4-2-1-3-5-13)11-25-12-19(28)14-7-9-17(26)18(27)10-14/h1-11,26-27H,12H2/b25-11+.
What are the key properties of 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 428.27 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 159981351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).