N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide

C29H24N4O8 — CID 19657887

IUPACN-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O8/c1-2-39-28-16-21(12-14-27(28)41-26-15-13-22(32(35)36)17-24(26)33(37)38)18-30-31-29(34)23-10-6-7-11-25(23)40-19-20-8-4-3-5-9-20/h3-18H,2,19H2,1H3,(H,31,34)/b30-18+
InChIKeyXXJBJGRUWOCEGX-UXHLAJHPSA-N
MW556.53 g/mol
LogP6.04
Rot. Bonds12

About N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide

N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide (PubChem CID 19657887) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
PubChem CID19657887
Molecular FormulaC29H24N4O8
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC NameN-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C29H24N4O8/c1-2-39-28-16-21(12-14-27(28)41-26-15-13-22(32(35)36)17-24(26)33(37)38)18-30-31-29(34)23-10-6-7-11-25(23)40-19-20-8-4-3-5-9-20/h3-18H,2,19H2,1H3,(H,31,34)/b30-18+
InChIKeyXXJBJGRUWOCEGX-UXHLAJHPSA-N
XLogP6.04
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 94831748
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
N-[2-[[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]carbamoyl]phenyl]thiophene-2-carboxamide
CID 4278661
2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 19657564
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
2-methoxy-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-nitrobenzamide
CID 126264618
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657755
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320693
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 41270230
N-[2-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 3477141

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide (CID 19657887) is N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccccc2OCc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide?
The InChIKey is XXJBJGRUWOCEGX-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H24N4O8/c1-2-39-28-16-21(12-14-27(28)41-26-15-13-22(32(35)36)17-24(26)33(37)38)18-30-31-29(34)23-10-6-7-11-25(23)40-19-20-8-4-3-5-9-20/h3-18H,2,19H2,1H3,(H,31,34)/b30-18+.
What are the key properties of N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide?
N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide has a molecular weight of 556.53 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide is sourced from PubChem (CID 19657887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).