N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

C22H17BrClIN2O3 — CID 126197554

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H17BrClIN2O3/c1-29-20-11-15(12-26-27-22(28)16-4-8-18(24)9-5-16)10-19(25)21(20)30-13-14-2-6-17(23)7-3-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyVMUMCKCHJNUHGE-ZRGSRPPYSA-N
MW599.65 g/mol
LogP6.06
Rot. Bonds7

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126197554) has the molecular formula C22H17BrClIN2O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126197554
Molecular FormulaC22H17BrClIN2O3
Molecular Weight599.65 g/mol
Exact Mass597.92
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(I)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H17BrClIN2O3/c1-29-20-11-15(12-26-27-22(28)16-4-8-18(24)9-5-16)10-19(25)21(20)30-13-14-2-6-17(23)7-3-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyVMUMCKCHJNUHGE-ZRGSRPPYSA-N
XLogP6.06
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 56.06
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-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126374011
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 126368928
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (CID 126197554) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is COc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(I)c1OCc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is VMUMCKCHJNUHGE-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17BrClIN2O3/c1-29-20-11-15(12-26-27-22(28)16-4-8-18(24)9-5-16)10-19(25)21(20)30-13-14-2-6-17(23)7-3-14/h2-12H,13H2,1H3,(H,27,28)/b26-12-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 599.65 g/mol, XLogP of 6.06, 7 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-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126197554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).