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

C29H25N3O6 — CID 126327410

IUPAC3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C29H25N3O6/c1-36-28-17-24(11-16-27(28)38-20-22-5-3-2-4-6-22)29(33)31-30-18-21-9-14-26(15-10-21)37-19-23-7-12-25(13-8-23)32(34)35/h2-18H,19-20H2,1H3,(H,31,33)/b30-18+
InChIKeySJLUFUDOROAUNN-UXHLAJHPSA-N
MW511.53 g/mol
LogP5.53
Rot. Bonds11

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

3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (PubChem CID 126327410) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
PubChem CID126327410
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC Name3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C29H25N3O6/c1-36-28-17-24(11-16-27(28)38-20-22-5-3-2-4-6-22)29(33)31-30-18-21-9-14-26(15-10-21)37-19-23-7-12-25(13-8-23)32(34)35/h2-18H,19-20H2,1H3,(H,31,33)/b30-18+
InChIKeySJLUFUDOROAUNN-UXHLAJHPSA-N
XLogP5.53
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.53
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)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320693
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 4595185
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
2,4-dimethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4218029

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The IUPAC name of 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (CID 126327410) is 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.
What is the SMILES notation for 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The canonical SMILES for 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The InChIKey is SJLUFUDOROAUNN-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-36-28-17-24(11-16-27(28)38-20-22-5-3-2-4-6-22)29(33)31-30-18-21-9-14-26(15-10-21)37-19-23-7-12-25(13-8-23)32(34)35/h2-18H,19-20H2,1H3,(H,31,33)/b30-18+.
What are the key properties of 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide has a molecular weight of 511.53 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is sourced from PubChem (CID 126327410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).