3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide

C30H27N3O6 — CID 126326150

IUPAC3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H27N3O6/c1-2-37-29-18-25(13-16-28(29)39-21-22-7-4-3-5-8-22)30(34)32-31-19-24-9-6-10-27(17-24)38-20-23-11-14-26(15-12-23)33(35)36/h3-19H,2,20-21H2,1H3,(H,32,34)/b31-19+
InChIKeyOOORAZVJGMPDEL-ZCTHSVRISA-N
MW525.56 g/mol
LogP5.92
Rot. Bonds12

About 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide

3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (PubChem CID 126326150) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
PubChem CID126326150
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Name3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H27N3O6/c1-2-37-29-18-25(13-16-28(29)39-21-22-7-4-3-5-8-22)30(34)32-31-19-24-9-6-10-27(17-24)38-20-23-11-14-26(15-12-23)33(35)36/h3-19H,2,20-21H2,1H3,(H,32,34)/b31-19+
InChIKeyOOORAZVJGMPDEL-ZCTHSVRISA-N
XLogP5.92
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 126320551
3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126326615
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
4-ethoxy-N-[(E)-[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126315816
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126321368
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (CID 126326150) is 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)ccc1OCc1ccccc1.
What is the InChIKey of 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The InChIKey is OOORAZVJGMPDEL-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H27N3O6/c1-2-37-29-18-25(13-16-28(29)39-21-22-7-4-3-5-8-22)30(34)32-31-19-24-9-6-10-27(17-24)38-20-23-11-14-26(15-12-23)33(35)36/h3-19H,2,20-21H2,1H3,(H,32,34)/b31-19+.
What are the key properties of 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide has a molecular weight of 525.56 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is sourced from PubChem (CID 126326150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).