N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide

C24H21BrClIN2O3 — CID 126060089

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClIN2O3/c1-3-31-22-11-17(13-28-29-24(30)18-7-4-15(2)20(26)12-18)10-21(27)23(22)32-14-16-5-8-19(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13-
InChIKeyOCHKNSGJPOOOKV-QDTIIGTASA-N
MW627.70 g/mol
LogP6.76
Rot. Bonds8

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide (PubChem CID 126060089) has the molecular formula C24H21BrClIN2O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
PubChem CID126060089
Molecular FormulaC24H21BrClIN2O3
Molecular Weight627.70 g/mol
Exact Mass625.95
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C24H21BrClIN2O3/c1-3-31-22-11-17(13-28-29-24(30)18-7-4-15(2)20(26)12-18)10-21(27)23(22)32-14-16-5-8-19(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13-
InChIKeyOCHKNSGJPOOOKV-QDTIIGTASA-N
XLogP6.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
3-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126061952
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 17246436
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
4-[[4-[(3-chloro-4-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126214248

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide (CID 126060089) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(C)c(Cl)c2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide?
The InChIKey is OCHKNSGJPOOOKV-QDTIIGTASA-N. The full InChI is InChI=1S/C24H21BrClIN2O3/c1-3-31-22-11-17(13-28-29-24(30)18-7-4-15(2)20(26)12-18)10-21(27)23(22)32-14-16-5-8-19(25)9-6-16/h4-13H,3,14H2,1-2H3,(H,29,30)/b28-13-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide has a molecular weight of 627.70 g/mol, XLogP of 6.76, 8 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-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 126060089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).