N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide

C21H15BrI2N2O2 — CID 126168030

IUPACN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccccc1
InChIInChI=1S/C21H15BrI2N2O2/c22-17-8-6-14(7-9-17)13-28-20-18(23)10-15(11-19(20)24)12-25-26-21(27)16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)/b25-12-
InChIKeyPHUIRFDLFFOWBR-ROTLSHHCSA-N
MW661.08 g/mol
LogP6.00
Rot. Bonds6

About N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide

N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide (PubChem CID 126168030) has the molecular formula C21H15BrI2N2O2 and a molecular weight of 661.08 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
PubChem CID126168030
Molecular FormulaC21H15BrI2N2O2
Molecular Weight661.08 g/mol
Exact Mass659.84
IUPAC NameN-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccccc1
InChIInChI=1S/C21H15BrI2N2O2/c22-17-8-6-14(7-9-17)13-28-20-18(23)10-15(11-19(20)24)12-25-26-21(27)16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)/b25-12-
InChIKeyPHUIRFDLFFOWBR-ROTLSHHCSA-N
XLogP6.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126147597
2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
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]-5-methylfuran-2-carboxamide
CID 21370349
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
4-[[2,6-diiodo-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126001948
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The IUPAC name of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide (CID 126168030) is N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The canonical SMILES for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide is O=C(N/N=C\c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccccc1.
What is the InChIKey of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The InChIKey is PHUIRFDLFFOWBR-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H15BrI2N2O2/c22-17-8-6-14(7-9-17)13-28-20-18(23)10-15(11-19(20)24)12-25-26-21(27)16-4-2-1-3-5-16/h1-12H,13H2,(H,26,27)/b25-12-.
What are the key properties of N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide has a molecular weight of 661.08 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126168030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).