3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

C22H18BrClN2O3 — CID 6034793

IUPAC3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H18BrClN2O3/c1-28-21-11-16(13-25-26-22(27)17-3-2-4-18(23)12-17)7-10-20(21)29-14-15-5-8-19(24)9-6-15/h2-13H,14H2,1H3,(H,26,27)/b25-13-
InChIKeyMLQDKCNJVJEQSH-MXAYSNPKSA-N
MW473.75 g/mol
LogP5.45
Rot. Bonds7

About 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide

3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (PubChem CID 6034793) has the molecular formula C22H18BrClN2O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
PubChem CID6034793
Molecular FormulaC22H18BrClN2O3
Molecular Weight473.75 g/mol
Exact Mass472.02
IUPAC Name3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H18BrClN2O3/c1-28-21-11-16(13-25-26-22(27)17-3-2-4-18(23)12-17)7-10-20(21)29-14-15-5-8-19(24)9-6-15/h2-13H,14H2,1H3,(H,26,27)/b25-13-
InChIKeyMLQDKCNJVJEQSH-MXAYSNPKSA-N
XLogP5.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3708830
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126325475
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 110506034
3-chloro-N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 94847745
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide (CID 6034793) is 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is MLQDKCNJVJEQSH-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18BrClN2O3/c1-28-21-11-16(13-25-26-22(27)17-3-2-4-18(23)12-17)7-10-20(21)29-14-15-5-8-19(24)9-6-15/h2-13H,14H2,1H3,(H,26,27)/b25-13-.
What are the key properties of 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 473.75 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 6034793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).