N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide

C16H14BrClN2O3 — CID 135579559

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C)cc2Cl)cc(Br)c1O
InChIInChI=1S/C16H14BrClN2O3/c1-9-3-4-11(13(18)5-9)16(22)20-19-8-10-6-12(17)15(21)14(7-10)23-2/h3-8,21H,1-2H3,(H,20,22)/b19-8+
InChIKeyGSVJXTQONNKTME-UFWORHAWSA-N
MW397.66 g/mol
LogP3.89
Rot. Bonds4

About N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide (PubChem CID 135579559) has the molecular formula C16H14BrClN2O3 and a molecular weight of 397.66 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
PubChem CID135579559
Molecular FormulaC16H14BrClN2O3
Molecular Weight397.66 g/mol
Exact Mass395.99
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(C)cc2Cl)cc(Br)c1O
InChIInChI=1S/C16H14BrClN2O3/c1-9-3-4-11(13(18)5-9)16(22)20-19-8-10-6-12(17)15(21)14(7-10)23-2/h3-8,21H,1-2H3,(H,20,22)/b19-8+
InChIKeyGSVJXTQONNKTME-UFWORHAWSA-N
XLogP3.89
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.66
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612
2-chloro-N-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137170826
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide
CID 126057291
2-chloro-N-[(Z)-(4-methoxy-3-methylphenyl)methylideneamino]-4-methylbenzamide
CID 126060129
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 135684598
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
2-chloro-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 7373594
N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 137062879
N-[(Z)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126059918

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide (CID 135579559) is N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide is COc1cc(/C=N/NC(=O)c2ccc(C)cc2Cl)cc(Br)c1O.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
The InChIKey is GSVJXTQONNKTME-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14BrClN2O3/c1-9-3-4-11(13(18)5-9)16(22)20-19-8-10-6-12(17)15(21)14(7-10)23-2/h3-8,21H,1-2H3,(H,20,22)/b19-8+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide has a molecular weight of 397.66 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-methylbenzamide is sourced from PubChem (CID 135579559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).