N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide

C28H21I2N3O5 — CID 19657830

IUPACN-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H21I2N3O5/c29-24-14-21(15-25(30)27(24)38-18-20-10-12-22(13-11-20)33(35)36)16-31-32-28(34)23-8-4-5-9-26(23)37-17-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,32,34)/b31-16+
InChIKeyGQRNJFOKIWMXCF-WCMJOSRZSA-N
MW733.30 g/mol
LogP6.73
Rot. Bonds10

About N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide

N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide (PubChem CID 19657830) has the molecular formula C28H21I2N3O5 and a molecular weight of 733.30 g/mol. Its IUPAC name is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
PubChem CID19657830
Molecular FormulaC28H21I2N3O5
Molecular Weight733.30 g/mol
Exact Mass732.96
IUPAC NameN-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESO=C(N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H21I2N3O5/c29-24-14-21(15-25(30)27(24)38-18-20-10-12-22(13-11-20)33(35)36)16-31-32-28(34)23-8-4-5-9-26(23)37-17-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,32,34)/b31-16+
InChIKeyGQRNJFOKIWMXCF-WCMJOSRZSA-N
XLogP6.73
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.30
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657835
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19060851
2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245257
N-[(E)-(3,5-diiodo-4-methoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657766
2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245274
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
2-[(3-bromophenyl)methoxy]-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 71960184
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 135472388
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 5008121
N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126156174
4-ethoxy-N-[(Z)-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 124537205
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide (CID 19657830) is N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide is O=C(N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1)c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?
The InChIKey is GQRNJFOKIWMXCF-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H21I2N3O5/c29-24-14-21(15-25(30)27(24)38-18-20-10-12-22(13-11-20)33(35)36)16-31-32-28(34)23-8-4-5-9-26(23)37-17-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,32,34)/b31-16+.
What are the key properties of N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide?
N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 733.30 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 19657830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).