4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C22H16BrCl2IN2O3 — CID 126374011

IUPAC4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16BrCl2IN2O3/c1-30-20-9-13(11-27-28-22(29)14-2-5-16(23)6-3-14)8-19(26)21(20)31-12-15-4-7-17(24)10-18(15)25/h2-11H,12H2,1H3,(H,28,29)/b27-11-
InChIKeyLFAZOFBUHFGQNC-BCHBDCPOSA-N
MW634.10 g/mol
LogP6.71
Rot. Bonds7

About 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 126374011) has the molecular formula C22H16BrCl2IN2O3 and a molecular weight of 634.10 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID126374011
Molecular FormulaC22H16BrCl2IN2O3
Molecular Weight634.10 g/mol
Exact Mass631.88
IUPAC Name4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16BrCl2IN2O3/c1-30-20-9-13(11-27-28-22(29)14-2-5-16(23)6-3-14)8-19(26)21(20)31-12-15-4-7-17(24)10-18(15)25/h2-11H,12H2,1H3,(H,28,29)/b27-11-
InChIKeyLFAZOFBUHFGQNC-BCHBDCPOSA-N
XLogP6.71
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.10
LogP ≤ 56.71
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-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 124537190
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126145584
2-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 124602192
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126321202
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-ethoxybenzamide
CID 17246204
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251707
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 19657624
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126367601
5-bromo-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 124558600
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxybenzamide
CID 3329180

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 126374011) is 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(I)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is LFAZOFBUHFGQNC-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H16BrCl2IN2O3/c1-30-20-9-13(11-27-28-22(29)14-2-5-16(23)6-3-14)8-19(26)21(20)31-12-15-4-7-17(24)10-18(15)25/h2-11H,12H2,1H3,(H,28,29)/b27-11-.
What are the key properties of 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 634.10 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 126374011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).