N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide

C25H22BrClN2O3 — CID 126197488

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
SMILESC=CCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H22BrClN2O3/c1-3-4-20-13-18(15-28-29-25(30)19-7-11-22(27)12-8-19)14-23(31-2)24(20)32-16-17-5-9-21(26)10-6-17/h3,5-15H,1,4,16H2,2H3,(H,29,30)/b28-15-
InChIKeyFMVGLKPMHDLKTQ-MBTHVWNTSA-N
MW513.82 g/mol
LogP6.18
Rot. Bonds9

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126197488) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126197488
Molecular FormulaC25H22BrClN2O3
Molecular Weight513.82 g/mol
Exact Mass512.05
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
SMILESC=CCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H22BrClN2O3/c1-3-4-20-13-18(15-28-29-25(30)19-7-11-22(27)12-8-19)14-23(31-2)24(20)32-16-17-5-9-21(26)10-6-17/h3,5-15H,1,4,16H2,2H3,(H,29,30)/b28-15-
InChIKeyFMVGLKPMHDLKTQ-MBTHVWNTSA-N
XLogP6.18
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3641765
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126374011
4-[(2,6-dibromo-4-methylphenoxy)methyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 2370993

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide (CID 126197488) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide is C=CCc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is FMVGLKPMHDLKTQ-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-3-4-20-13-18(15-28-29-25(30)19-7-11-22(27)12-8-19)14-23(31-2)24(20)32-16-17-5-9-21(26)10-6-17/h3,5-15H,1,4,16H2,2H3,(H,29,30)/b28-15-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 513.82 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126197488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).