4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C28H22BrClN2O3 — CID 124543069

IUPAC4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22BrClN2O3/c29-24-12-8-20(9-13-24)18-34-25-14-10-22(11-15-25)28(33)32-31-17-21-4-3-6-26(16-21)35-19-23-5-1-2-7-27(23)30/h1-17H,18-19H2,(H,32,33)/b31-17-
InChIKeyMUQRHRUXBOXSAB-LJUMEUDFSA-N
MW549.85 g/mol
LogP7.02
Rot. Bonds9

About 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 124543069) has the molecular formula C28H22BrClN2O3 and a molecular weight of 549.85 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID124543069
Molecular FormulaC28H22BrClN2O3
Molecular Weight549.85 g/mol
Exact Mass548.05
IUPAC Name4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C28H22BrClN2O3/c29-24-12-8-20(9-13-24)18-34-25-14-10-22(11-15-25)28(33)32-31-17-21-4-3-6-26(16-21)35-19-23-5-1-2-7-27(23)30/h1-17H,18-19H2,(H,32,33)/b31-17-
InChIKeyMUQRHRUXBOXSAB-LJUMEUDFSA-N
XLogP7.02
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.85
LogP ≤ 57.02
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

4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 91972519
4-amino-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 9034423
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
4-bromo-N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126375379
4-bromo-N-[[3-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3685682
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657769
3-bromo-N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 41168201
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
N-[(Z)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]benzamide
CID 6082472
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6057561
2-amino-N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370994

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 124543069) is 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1cccc(OCc2ccccc2Cl)c1)c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is MUQRHRUXBOXSAB-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H22BrClN2O3/c29-24-12-8-20(9-13-24)18-34-25-14-10-22(11-15-25)28(33)32-31-17-21-4-3-6-26(16-21)35-19-23-5-1-2-7-27(23)30/h1-17H,18-19H2,(H,32,33)/b31-17-.
What are the key properties of 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 549.85 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 124543069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).