2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone

C17H16ClNO4 — CID 149014518

IUPAC2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1cc(O)c(/C=N/CC(=O)c2ccc(O)c(O)c2)c(C)c1Cl
InChIInChI=1S/C17H16ClNO4/c1-9-5-14(21)12(10(2)17(9)18)7-19-8-16(23)11-3-4-13(20)15(22)6-11/h3-7,20-22H,8H2,1-2H3/b19-7+
InChIKeyQCGSYFGHNKJCDQ-FBCYGCLPSA-N
MW333.77 g/mol
LogP3.38
Rot. Bonds4

About 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone

2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 149014518) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID149014518
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCc1cc(O)c(/C=N/CC(=O)c2ccc(O)c(O)c2)c(C)c1Cl
InChIInChI=1S/C17H16ClNO4/c1-9-5-14(21)12(10(2)17(9)18)7-19-8-16(23)11-3-4-13(20)15(22)6-11/h3-7,20-22H,8H2,1-2H3/b19-7+
InChIKeyQCGSYFGHNKJCDQ-FBCYGCLPSA-N
XLogP3.38
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.38
H-Bond Donors ≤ 53
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-benzoyl-2,4-dichlorophenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 159981351
[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]urea
CID 168533781
N-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-3,4-dihydroxy-5-methoxybenzamide
CID 137150625
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydroxyphenyl)ethanone
CID 43218405
2-bromo-1-(4-hydroxy-3-methylphenyl)ethanone
CID 11218449
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046
2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide
CID 23043610

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone (CID 149014518) is 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone is Cc1cc(O)c(/C=N/CC(=O)c2ccc(O)c(O)c2)c(C)c1Cl.
What is the InChIKey of 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is QCGSYFGHNKJCDQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-9-5-14(21)12(10(2)17(9)18)7-19-8-16(23)11-3-4-13(20)15(22)6-11/h3-7,20-22H,8H2,1-2H3/b19-7+.
What are the key properties of 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone?
2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 333.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methylideneamino]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 149014518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).