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

C21H14BrI2N3O4 — CID 3988801

IUPACN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14BrI2N3O4/c22-16-5-1-13(2-6-16)12-31-20-18(23)9-14(10-19(20)24)11-25-26-21(28)15-3-7-17(8-4-15)27(29)30/h1-11H,12H2,(H,26,28)
InChIKeyOBFXPYIWMPBGEY-UHFFFAOYSA-N
MW706.07 g/mol
LogP5.91
Rot. Bonds7

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

N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 3988801) has the molecular formula C21H14BrI2N3O4 and a molecular weight of 706.07 g/mol. Its IUPAC name is N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
PubChem CID3988801
Molecular FormulaC21H14BrI2N3O4
Molecular Weight706.07 g/mol
Exact Mass704.83
IUPAC NameN-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14BrI2N3O4/c22-16-5-1-13(2-6-16)12-31-20-18(23)9-14(10-19(20)24)11-25-26-21(28)15-3-7-17(8-4-15)27(29)30/h1-11H,12H2,(H,26,28)
InChIKeyOBFXPYIWMPBGEY-UHFFFAOYSA-N
XLogP5.91
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.07
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-N-[(Z)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061266
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245257
4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124537205
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126274749
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657830
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060851
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074
N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537180
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126346827

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide (CID 3988801) is N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide is O=C(NN=Cc1cc(I)c(OCc2ccc(Br)cc2)c(I)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is OBFXPYIWMPBGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrI2N3O4/c22-16-5-1-13(2-6-16)12-31-20-18(23)9-14(10-19(20)24)11-25-26-21(28)15-3-7-17(8-4-15)27(29)30/h1-11H,12H2,(H,26,28).
What are the key properties of N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide?
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 706.07 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 3988801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).