[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate

C16H14BrNO3 — CID 4071828

IUPAC[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
SMILESCOc1ccc(Br)cc1C=NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO3/c1-11-3-5-12(6-4-11)16(19)21-18-10-13-9-14(17)7-8-15(13)20-2/h3-10H,1-2H3
InChIKeyMLJXOWZLBRLFEE-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.96
Rot. Bonds4

About [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate

[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate (PubChem CID 4071828) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate.

Molecular Properties

Compound Name[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
PubChem CID4071828
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
SMILESCOc1ccc(Br)cc1C=NOC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14BrNO3/c1-11-3-5-12(6-4-11)16(19)21-18-10-13-9-14(17)7-8-15(13)20-2/h3-10H,1-2H3
InChIKeyMLJXOWZLBRLFEE-UHFFFAOYSA-N
XLogP3.96
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
N'-[(5-bromo-2-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 3863592
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 3797767
1-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 44507819
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126135339
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
tert-butyl N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]carbamate
CID 6909993

Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate?
The IUPAC name of [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate (CID 4071828) is [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate.
What is the SMILES notation for [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate?
The canonical SMILES for [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate is COc1ccc(Br)cc1C=NOC(=O)c1ccc(C)cc1.
What is the InChIKey of [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate?
The InChIKey is MLJXOWZLBRLFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-11-3-5-12(6-4-11)16(19)21-18-10-13-9-14(17)7-8-15(13)20-2/h3-10H,1-2H3.
What are the key properties of [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate?
[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate has a molecular weight of 348.20 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate is sourced from PubChem (CID 4071828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).